(6Z)-4-(4-chlorophenyl)-6-(dimethylaminomethylidene)-2-pyridin-4-yl-4,5-dihydro-1-benzothiophen-7-one;5-(4-chlorophenyl)-7-pyridin-4-yl-3a,4,5,8b-tetrahydro-1H-thieno[3,2-g]indazole;4-(4-chlorophenyl)-2-pyridin-4-yl-5,6-dihydro-4H-1-benzothiophen-7-one

C61H49Cl3N6O2S3 — CID 158015153

IUPAC(6Z)-4-(4-chlorophenyl)-6-(dimethylaminomethylidene)-2-pyridin-4-yl-4,5-dihydro-1-benzothiophen-7-one;5-(4-chlorophenyl)-7-pyridin-4-yl-3a,4,5,8b-tetrahydro-1H-thieno[3,2-g]indazole;4-(4-chlorophenyl)-2-pyridin-4-yl-5,6-dihydro-4H-1-benzothiophen-7-one
SMILESCN(C)/C=C1/CC(c2ccc(Cl)cc2)c2cc(-c3ccncc3)sc2C1=O.Clc1ccc(C2CC3C=NNC3c3sc(-c4ccncc4)cc32)cc1.O=C1CCC(c2ccc(Cl)cc2)c2cc(-c3ccncc3)sc21
InChIInChI=1S/C22H19ClN2OS.C20H16ClN3S.C19H14ClNOS/c1-25(2)13-16-11-18(14-3-5-17(23)6-4-14)19-12-20(27-22(19)21(16)26)15-7-9-24-10-8-15;21-15-3-1-12(2-4-15)16-9-14-11-23-24-19(14)20-17(16)10-18(25-20)13-5-7-22-8-6-13;20-14-3-1-12(2-4-14)15-5-6-17(22)19-16(15)11-18(23-19)13-7-9-21-10-8-13/h3-10,12-13,18H,11H2,1-2H3;1-8,10-11,14,16,19,24H,9H2;1-4,7-11,15H,5-6H2/b16-13-;;
InChIKeyFFJGTLCSWRPRHM-CUKDSWIPSA-N
MW1100.66 g/mol
LogP16.44
Rot. Bonds7

About (6Z)-4-(4-chlorophenyl)-6-(dimethylaminomethylidene)-2-pyridin-4-yl-4,5-dihydro-1-benzothiophen-7-one;5-(4-chlorophenyl)-7-pyridin-4-yl-3a,4,5,8b-tetrahydro-1H-thieno[3,2-g]indazole;4-(4-chlorophenyl)-2-pyridin-4-yl-5,6-dihydro-4H-1-benzothiophen-7-one

(6Z)-4-(4-chlorophenyl)-6-(dimethylaminomethylidene)-2-pyridin-4-yl-4,5-dihydro-1-benzothiophen-7-one;5-(4-chlorophenyl)-7-pyridin-4-yl-3a,4,5,8b-tetrahydro-1H-thieno[3,2-g]indazole;4-(4-chlorophenyl)-2-pyridin-4-yl-5,6-dihydro-4H-1-benzothiophen-7-one (PubChem CID 158015153) has the molecular formula C61H49Cl3N6O2S3 and a molecular weight of 1100.66 g/mol. Its IUPAC name is (6Z)-4-(4-chlorophenyl)-6-(dimethylaminomethylidene)-2-pyridin-4-yl-4,5-dihydro-1-benzothiophen-7-one;5-(4-chlorophenyl)-7-pyridin-4-yl-3a,4,5,8b-tetrahydro-1H-thieno[3,2-g]indazole;4-(4-chlorophenyl)-2-pyridin-4-yl-5,6-dihydro-4H-1-benzothiophen-7-one.

Molecular Properties

Compound Name(6Z)-4-(4-chlorophenyl)-6-(dimethylaminomethylidene)-2-pyridin-4-yl-4,5-dihydro-1-benzothiophen-7-one;5-(4-chlorophenyl)-7-pyridin-4-yl-3a,4,5,8b-tetrahydro-1H-thieno[3,2-g]indazole;4-(4-chlorophenyl)-2-pyridin-4-yl-5,6-dihydro-4H-1-benzothiophen-7-one
PubChem CID158015153
Molecular FormulaC61H49Cl3N6O2S3
Molecular Weight1100.66 g/mol
Exact Mass1098.21
IUPAC Name(6Z)-4-(4-chlorophenyl)-6-(dimethylaminomethylidene)-2-pyridin-4-yl-4,5-dihydro-1-benzothiophen-7-one;5-(4-chlorophenyl)-7-pyridin-4-yl-3a,4,5,8b-tetrahydro-1H-thieno[3,2-g]indazole;4-(4-chlorophenyl)-2-pyridin-4-yl-5,6-dihydro-4H-1-benzothiophen-7-one
SMILESCN(C)/C=C1/CC(c2ccc(Cl)cc2)c2cc(-c3ccncc3)sc2C1=O.Clc1ccc(C2CC3C=NNC3c3sc(-c4ccncc4)cc32)cc1.O=C1CCC(c2ccc(Cl)cc2)c2cc(-c3ccncc3)sc21
InChIInChI=1S/C22H19ClN2OS.C20H16ClN3S.C19H14ClNOS/c1-25(2)13-16-11-18(14-3-5-17(23)6-4-14)19-12-20(27-22(19)21(16)26)15-7-9-24-10-8-15;21-15-3-1-12(2-4-15)16-9-14-11-23-24-19(14)20-17(16)10-18(25-20)13-5-7-22-8-6-13;20-14-3-1-12(2-4-14)15-5-6-17(22)19-16(15)11-18(23-19)13-7-9-21-10-8-13/h3-10,12-13,18H,11H2,1-2H3;1-8,10-11,14,16,19,24H,9H2;1-4,7-11,15H,5-6H2/b16-13-;;
InChIKeyFFJGTLCSWRPRHM-CUKDSWIPSA-N
XLogP16.44
TPSA100.44 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001100.66
LogP ≤ 516.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (6Z)-4-(4-chlorophenyl)-6-(dimethylaminomethylidene)-2-pyridin-4-yl-4,5-dihydro-1-benzothiophen-7-one;5-(4-chlorophenyl)-7-pyridin-4-yl-3a,4,5,8b-tetrahydro-1H-thieno[3,2-g]indazole;4-(4-chlorophenyl)-2-pyridin-4-yl-5,6-dihydro-4H-1-benzothiophen-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6Z)-4-(4-chlorophenyl)-6-(dimethylaminomethylidene)-2-pyridin-4-yl-4,5-dihydro-1-benzothiophen-7-one;5-(4-chlorophenyl)-7-pyridin-4-yl-3a,4,5,8b-tetrahydro-1H-thieno[3,2-g]indazole;4-(4-chlorophenyl)-2-pyridin-4-yl-5,6-dihydro-4H-1-benzothiophen-7-one?
The IUPAC name of (6Z)-4-(4-chlorophenyl)-6-(dimethylaminomethylidene)-2-pyridin-4-yl-4,5-dihydro-1-benzothiophen-7-one;5-(4-chlorophenyl)-7-pyridin-4-yl-3a,4,5,8b-tetrahydro-1H-thieno[3,2-g]indazole;4-(4-chlorophenyl)-2-pyridin-4-yl-5,6-dihydro-4H-1-benzothiophen-7-one (CID 158015153) is (6Z)-4-(4-chlorophenyl)-6-(dimethylaminomethylidene)-2-pyridin-4-yl-4,5-dihydro-1-benzothiophen-7-one;5-(4-chlorophenyl)-7-pyridin-4-yl-3a,4,5,8b-tetrahydro-1H-thieno[3,2-g]indazole;4-(4-chlorophenyl)-2-pyridin-4-yl-5,6-dihydro-4H-1-benzothiophen-7-one.
What is the SMILES notation for (6Z)-4-(4-chlorophenyl)-6-(dimethylaminomethylidene)-2-pyridin-4-yl-4,5-dihydro-1-benzothiophen-7-one;5-(4-chlorophenyl)-7-pyridin-4-yl-3a,4,5,8b-tetrahydro-1H-thieno[3,2-g]indazole;4-(4-chlorophenyl)-2-pyridin-4-yl-5,6-dihydro-4H-1-benzothiophen-7-one?
The canonical SMILES for (6Z)-4-(4-chlorophenyl)-6-(dimethylaminomethylidene)-2-pyridin-4-yl-4,5-dihydro-1-benzothiophen-7-one;5-(4-chlorophenyl)-7-pyridin-4-yl-3a,4,5,8b-tetrahydro-1H-thieno[3,2-g]indazole;4-(4-chlorophenyl)-2-pyridin-4-yl-5,6-dihydro-4H-1-benzothiophen-7-one is CN(C)/C=C1/CC(c2ccc(Cl)cc2)c2cc(-c3ccncc3)sc2C1=O.Clc1ccc(C2CC3C=NNC3c3sc(-c4ccncc4)cc32)cc1.O=C1CCC(c2ccc(Cl)cc2)c2cc(-c3ccncc3)sc21.
What is the InChIKey of (6Z)-4-(4-chlorophenyl)-6-(dimethylaminomethylidene)-2-pyridin-4-yl-4,5-dihydro-1-benzothiophen-7-one;5-(4-chlorophenyl)-7-pyridin-4-yl-3a,4,5,8b-tetrahydro-1H-thieno[3,2-g]indazole;4-(4-chlorophenyl)-2-pyridin-4-yl-5,6-dihydro-4H-1-benzothiophen-7-one?
The InChIKey is FFJGTLCSWRPRHM-CUKDSWIPSA-N. The full InChI is InChI=1S/C22H19ClN2OS.C20H16ClN3S.C19H14ClNOS/c1-25(2)13-16-11-18(14-3-5-17(23)6-4-14)19-12-20(27-22(19)21(16)26)15-7-9-24-10-8-15;21-15-3-1-12(2-4-15)16-9-14-11-23-24-19(14)20-17(16)10-18(25-20)13-5-7-22-8-6-13;20-14-3-1-12(2-4-14)15-5-6-17(22)19-16(15)11-18(23-19)13-7-9-21-10-8-13/h3-10,12-13,18H,11H2,1-2H3;1-8,10-11,14,16,19,24H,9H2;1-4,7-11,15H,5-6H2/b16-13-;;.
What are the key properties of (6Z)-4-(4-chlorophenyl)-6-(dimethylaminomethylidene)-2-pyridin-4-yl-4,5-dihydro-1-benzothiophen-7-one;5-(4-chlorophenyl)-7-pyridin-4-yl-3a,4,5,8b-tetrahydro-1H-thieno[3,2-g]indazole;4-(4-chlorophenyl)-2-pyridin-4-yl-5,6-dihydro-4H-1-benzothiophen-7-one?
(6Z)-4-(4-chlorophenyl)-6-(dimethylaminomethylidene)-2-pyridin-4-yl-4,5-dihydro-1-benzothiophen-7-one;5-(4-chlorophenyl)-7-pyridin-4-yl-3a,4,5,8b-tetrahydro-1H-thieno[3,2-g]indazole;4-(4-chlorophenyl)-2-pyridin-4-yl-5,6-dihydro-4H-1-benzothiophen-7-one has a molecular weight of 1100.66 g/mol, XLogP of 16.44, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z)-4-(4-chlorophenyl)-6-(dimethylaminomethylidene)-2-pyridin-4-yl-4,5-dihydro-1-benzothiophen-7-one;5-(4-chlorophenyl)-7-pyridin-4-yl-3a,4,5,8b-tetrahydro-1H-thieno[3,2-g]indazole;4-(4-chlorophenyl)-2-pyridin-4-yl-5,6-dihydro-4H-1-benzothiophen-7-one is sourced from PubChem (CID 158015153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).