(1R)-1-(4-hydroxy-3-methoxyphenyl)-6,7-dimethyl-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione

C26H25N3O5S — CID 1401194

IUPAC(1R)-1-(4-hydroxy-3-methoxyphenyl)-6,7-dimethyl-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCOc1cc([C@@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2c2nnc(CC(C)C)s2)ccc1O
InChIInChI=1S/C26H25N3O5S/c1-12(2)8-20-27-28-26(35-20)29-22(15-6-7-17(30)19(11-15)33-5)21-23(31)16-9-13(3)14(4)10-18(16)34-24(21)25(29)32/h6-7,9-12,22,30H,8H2,1-5H3/t22-/m1/s1
InChIKeyBKTZUFBIAWIRAH-JOCHJYFZSA-N
MW491.57 g/mol
LogP4.92
Rot. Bonds5

About (1R)-1-(4-hydroxy-3-methoxyphenyl)-6,7-dimethyl-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione

(1R)-1-(4-hydroxy-3-methoxyphenyl)-6,7-dimethyl-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 1401194) has the molecular formula C26H25N3O5S and a molecular weight of 491.57 g/mol. Its IUPAC name is (1R)-1-(4-hydroxy-3-methoxyphenyl)-6,7-dimethyl-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name(1R)-1-(4-hydroxy-3-methoxyphenyl)-6,7-dimethyl-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID1401194
Molecular FormulaC26H25N3O5S
Molecular Weight491.57 g/mol
Exact Mass491.15
IUPAC Name(1R)-1-(4-hydroxy-3-methoxyphenyl)-6,7-dimethyl-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCOc1cc([C@@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2c2nnc(CC(C)C)s2)ccc1O
InChIInChI=1S/C26H25N3O5S/c1-12(2)8-20-27-28-26(35-20)29-22(15-6-7-17(30)19(11-15)33-5)21-23(31)16-9-13(3)14(4)10-18(16)34-24(21)25(29)32/h6-7,9-12,22,30H,8H2,1-5H3/t22-/m1/s1
InChIKeyBKTZUFBIAWIRAH-JOCHJYFZSA-N
XLogP4.92
TPSA105.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.57
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (1R)-1-(4-hydroxy-3-methoxyphenyl)-6,7-dimethyl-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione with MolForge

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Related Compounds

(1R)-7-chloro-1-(4-hydroxy-3-methoxyphenyl)-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 1423311
1-(4-hydroxyphenyl)-6,7-dimethyl-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 3277649
2-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-(4-hydroxy-3-methoxyphenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4707156
(1S)-6,7-dimethyl-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1-(4-methylsulfanylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2020252
1-(3-methoxy-4-prop-2-enoxyphenyl)-7-methyl-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18819275
6,7-dimethyl-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1-(3-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18819801
(1S)-7-chloro-1-(4-hydroxy-3-methoxyphenyl)-2-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 27305605
(1R)-7-chloro-1-(4-hydroxy-3-methoxyphenyl)-2-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 27305606
1-(4-butoxy-3-methoxyphenyl)-7-fluoro-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18820764
7-methyl-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1-(4-propan-2-ylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4307095
(1R)-1-(4-chlorophenyl)-7-methyl-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 40954826
1-(4-hydroxyphenyl)-6,7-dimethyl-2-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4704993

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(4-hydroxy-3-methoxyphenyl)-6,7-dimethyl-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of (1R)-1-(4-hydroxy-3-methoxyphenyl)-6,7-dimethyl-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 1401194) is (1R)-1-(4-hydroxy-3-methoxyphenyl)-6,7-dimethyl-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for (1R)-1-(4-hydroxy-3-methoxyphenyl)-6,7-dimethyl-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for (1R)-1-(4-hydroxy-3-methoxyphenyl)-6,7-dimethyl-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione is COc1cc([C@@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2c2nnc(CC(C)C)s2)ccc1O.
What is the InChIKey of (1R)-1-(4-hydroxy-3-methoxyphenyl)-6,7-dimethyl-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is BKTZUFBIAWIRAH-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H25N3O5S/c1-12(2)8-20-27-28-26(35-20)29-22(15-6-7-17(30)19(11-15)33-5)21-23(31)16-9-13(3)14(4)10-18(16)34-24(21)25(29)32/h6-7,9-12,22,30H,8H2,1-5H3/t22-/m1/s1.
What are the key properties of (1R)-1-(4-hydroxy-3-methoxyphenyl)-6,7-dimethyl-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione?
(1R)-1-(4-hydroxy-3-methoxyphenyl)-6,7-dimethyl-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 491.57 g/mol, XLogP of 4.92, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(4-hydroxy-3-methoxyphenyl)-6,7-dimethyl-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 1401194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).