8-bromo-7-methoxy-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxylic acid;(5-diphenylphosphanyl-9,9-dimethylxanthen-4-yl)-diphenylphosphane;7-methoxy-8-(2-methylpropylsulfanyl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxylic acid;2-methylpropane-1-thiol

C79H73BrN4O9P2S4 — CID 161172537

IUPAC8-bromo-7-methoxy-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxylic acid;(5-diphenylphosphanyl-9,9-dimethylxanthen-4-yl)-diphenylphosphane;7-methoxy-8-(2-methylpropylsulfanyl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxylic acid;2-methylpropane-1-thiol
SMILESCC(C)CS.CC1(C)c2cccc(P(c3ccccc3)c3ccccc3)c2Oc2c(P(c3ccccc3)c3ccccc3)cccc21.COc1cc2c(cc1Br)-c1c(c(C(=O)O)nn1-c1ccsc1)CO2.COc1cc2c(cc1SCC(C)C)-c1c(c(C(=O)O)nn1-c1ccsc1)CO2
InChIInChI=1S/C39H32OP2.C20H20N2O4S2.C16H11BrN2O4S.C4H10S/c1-39(2)33-25-15-27-35(41(29-17-7-3-8-18-29)30-19-9-4-10-20-30)37(33)40-38-34(39)26-16-28-36(38)42(31-21-11-5-12-22-31)32-23-13-6-14-24-32;1-11(2)9-28-17-6-13-15(7-16(17)25-3)26-8-14-18(20(23)24)21-22(19(13)14)12-4-5-27-10-12;1-22-13-5-12-9(4-11(13)17)15-10(6-23-12)14(16(20)21)18-19(15)8-2-3-24-7-8;1-4(2)3-5/h3-28H,1-2H3;4-7,10-11H,8-9H2,1-3H3,(H,23,24);2-5,7H,6H2,1H3,(H,20,21);4-5H,3H2,1-2H3
InChIKeyURJKWMWLTPJFBA-UHFFFAOYSA-N
MW1492.59 g/mol
LogP18.12
Rot. Bonds16

About 8-bromo-7-methoxy-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxylic acid;(5-diphenylphosphanyl-9,9-dimethylxanthen-4-yl)-diphenylphosphane;7-methoxy-8-(2-methylpropylsulfanyl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxylic acid;2-methylpropane-1-thiol

8-bromo-7-methoxy-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxylic acid;(5-diphenylphosphanyl-9,9-dimethylxanthen-4-yl)-diphenylphosphane;7-methoxy-8-(2-methylpropylsulfanyl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxylic acid;2-methylpropane-1-thiol (PubChem CID 161172537) has the molecular formula C79H73BrN4O9P2S4 and a molecular weight of 1492.59 g/mol. Its IUPAC name is 8-bromo-7-methoxy-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxylic acid;(5-diphenylphosphanyl-9,9-dimethylxanthen-4-yl)-diphenylphosphane;7-methoxy-8-(2-methylpropylsulfanyl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxylic acid;2-methylpropane-1-thiol.

Molecular Properties

Compound Name8-bromo-7-methoxy-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxylic acid;(5-diphenylphosphanyl-9,9-dimethylxanthen-4-yl)-diphenylphosphane;7-methoxy-8-(2-methylpropylsulfanyl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxylic acid;2-methylpropane-1-thiol
PubChem CID161172537
Molecular FormulaC79H73BrN4O9P2S4
Molecular Weight1492.59 g/mol
Exact Mass1490.29
IUPAC Name8-bromo-7-methoxy-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxylic acid;(5-diphenylphosphanyl-9,9-dimethylxanthen-4-yl)-diphenylphosphane;7-methoxy-8-(2-methylpropylsulfanyl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxylic acid;2-methylpropane-1-thiol
SMILESCC(C)CS.CC1(C)c2cccc(P(c3ccccc3)c3ccccc3)c2Oc2c(P(c3ccccc3)c3ccccc3)cccc21.COc1cc2c(cc1Br)-c1c(c(C(=O)O)nn1-c1ccsc1)CO2.COc1cc2c(cc1SCC(C)C)-c1c(c(C(=O)O)nn1-c1ccsc1)CO2
InChIInChI=1S/C39H32OP2.C20H20N2O4S2.C16H11BrN2O4S.C4H10S/c1-39(2)33-25-15-27-35(41(29-17-7-3-8-18-29)30-19-9-4-10-20-30)37(33)40-38-34(39)26-16-28-36(38)42(31-21-11-5-12-22-31)32-23-13-6-14-24-32;1-11(2)9-28-17-6-13-15(7-16(17)25-3)26-8-14-18(20(23)24)21-22(19(13)14)12-4-5-27-10-12;1-22-13-5-12-9(4-11(13)17)15-10(6-23-12)14(16(20)21)18-19(15)8-2-3-24-7-8;1-4(2)3-5/h3-28H,1-2H3;4-7,10-11H,8-9H2,1-3H3,(H,23,24);2-5,7H,6H2,1H3,(H,20,21);4-5H,3H2,1-2H3
InChIKeyURJKWMWLTPJFBA-UHFFFAOYSA-N
XLogP18.12
TPSA156.39 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds16
Heavy Atoms99
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001492.59
LogP ≤ 518.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 8-bromo-7-methoxy-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxylic acid;(5-diphenylphosphanyl-9,9-dimethylxanthen-4-yl)-diphenylphosphane;7-methoxy-8-(2-methylpropylsulfanyl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxylic acid;2-methylpropane-1-thiol with MolForge

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Related Compounds

8-bromo-N-tert-butyl-7-methoxy-N-methyl-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide;8-bromo-7-methoxy-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxylic acid;N,2-dimethylpropan-2-amine;methane
CID 158572851
7-bromo-6-methoxy-1-thiophen-3-yl-4H-indeno[2,1-d]pyrazole-3-carboxylic acid
CID 170971934
N-(2-aminoethyl)-7-methoxy-8-(2-methylprop-1-enyl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
CID 144766983
8-cyano-7-methoxy-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxylic acid;3,3-dimethylmorpholine;3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-8-carbonitrile
CID 158282196
N-tert-butyl-8-(1-hydroxypropan-2-yloxy)-7-methoxy-N-methyl-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
CID 118615219
(3,3-dimethylmorpholin-4-yl)-[7-methoxy-8-(1-methylpyrazol-3-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-3-yl]methanone
CID 87056751
ethyl 1-[7-methoxy-8-(2-methylprop-1-enyl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carbonyl]piperidine-4-carboxylate
CID 87057058
[2-(methoxymethyl)-2-(2-methylpropyl)pyrrolidin-1-yl]-[7-methoxy-8-(1-methylpyrazol-3-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-3-yl]methanone
CID 118615575
(3,3-dimethylmorpholin-4-yl)-[7-methoxy-8-(5-methyl-1H-pyrazol-4-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-3-yl]methanone
CID 87056984
N-tert-butyl-8-methoxy-N-methyl-9-(2-methylpropyl)-1-thiophen-3-yl-4,5-dihydro-[1]benzoxepino[4,5-d]pyrazole-3-carboxamide
CID 144767177
1-[7-methoxy-8-(1,2-thiazol-5-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-3-yl]-2,3,3-trimethylbutan-1-one
CID 155263419
(3,3-dimethylmorpholin-4-yl)-[7-methoxy-8-(2-methylprop-1-enyl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-3-yl]methanol
CID 123173141

Frequently Asked Questions

What is the IUPAC name of 8-bromo-7-methoxy-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxylic acid;(5-diphenylphosphanyl-9,9-dimethylxanthen-4-yl)-diphenylphosphane;7-methoxy-8-(2-methylpropylsulfanyl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxylic acid;2-methylpropane-1-thiol?
The IUPAC name of 8-bromo-7-methoxy-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxylic acid;(5-diphenylphosphanyl-9,9-dimethylxanthen-4-yl)-diphenylphosphane;7-methoxy-8-(2-methylpropylsulfanyl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxylic acid;2-methylpropane-1-thiol (CID 161172537) is 8-bromo-7-methoxy-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxylic acid;(5-diphenylphosphanyl-9,9-dimethylxanthen-4-yl)-diphenylphosphane;7-methoxy-8-(2-methylpropylsulfanyl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxylic acid;2-methylpropane-1-thiol.
What is the SMILES notation for 8-bromo-7-methoxy-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxylic acid;(5-diphenylphosphanyl-9,9-dimethylxanthen-4-yl)-diphenylphosphane;7-methoxy-8-(2-methylpropylsulfanyl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxylic acid;2-methylpropane-1-thiol?
The canonical SMILES for 8-bromo-7-methoxy-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxylic acid;(5-diphenylphosphanyl-9,9-dimethylxanthen-4-yl)-diphenylphosphane;7-methoxy-8-(2-methylpropylsulfanyl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxylic acid;2-methylpropane-1-thiol is CC(C)CS.CC1(C)c2cccc(P(c3ccccc3)c3ccccc3)c2Oc2c(P(c3ccccc3)c3ccccc3)cccc21.COc1cc2c(cc1Br)-c1c(c(C(=O)O)nn1-c1ccsc1)CO2.COc1cc2c(cc1SCC(C)C)-c1c(c(C(=O)O)nn1-c1ccsc1)CO2.
What is the InChIKey of 8-bromo-7-methoxy-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxylic acid;(5-diphenylphosphanyl-9,9-dimethylxanthen-4-yl)-diphenylphosphane;7-methoxy-8-(2-methylpropylsulfanyl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxylic acid;2-methylpropane-1-thiol?
The InChIKey is URJKWMWLTPJFBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H32OP2.C20H20N2O4S2.C16H11BrN2O4S.C4H10S/c1-39(2)33-25-15-27-35(41(29-17-7-3-8-18-29)30-19-9-4-10-20-30)37(33)40-38-34(39)26-16-28-36(38)42(31-21-11-5-12-22-31)32-23-13-6-14-24-32;1-11(2)9-28-17-6-13-15(7-16(17)25-3)26-8-14-18(20(23)24)21-22(19(13)14)12-4-5-27-10-12;1-22-13-5-12-9(4-11(13)17)15-10(6-23-12)14(16(20)21)18-19(15)8-2-3-24-7-8;1-4(2)3-5/h3-28H,1-2H3;4-7,10-11H,8-9H2,1-3H3,(H,23,24);2-5,7H,6H2,1H3,(H,20,21);4-5H,3H2,1-2H3.
What are the key properties of 8-bromo-7-methoxy-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxylic acid;(5-diphenylphosphanyl-9,9-dimethylxanthen-4-yl)-diphenylphosphane;7-methoxy-8-(2-methylpropylsulfanyl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxylic acid;2-methylpropane-1-thiol?
8-bromo-7-methoxy-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxylic acid;(5-diphenylphosphanyl-9,9-dimethylxanthen-4-yl)-diphenylphosphane;7-methoxy-8-(2-methylpropylsulfanyl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxylic acid;2-methylpropane-1-thiol has a molecular weight of 1492.59 g/mol, XLogP of 18.12, 16 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-7-methoxy-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxylic acid;(5-diphenylphosphanyl-9,9-dimethylxanthen-4-yl)-diphenylphosphane;7-methoxy-8-(2-methylpropylsulfanyl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxylic acid;2-methylpropane-1-thiol is sourced from PubChem (CID 161172537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).