(2Z)-2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)imino]-8-methoxy-N-(4-methylphenyl)chromene-3-carboxamide

C27H23N3O3S — CID 46496373

IUPAC(2Z)-2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)imino]-8-methoxy-N-(4-methylphenyl)chromene-3-carboxamide
SMILESCOc1cccc2cc(C(=O)Nc3ccc(C)cc3)/c(=N/c3sc4c(c3C#N)CCCC4)oc12
InChIInChI=1S/C27H23N3O3S/c1-16-10-12-18(13-11-16)29-25(31)20-14-17-6-5-8-22(32-2)24(17)33-26(20)30-27-21(15-28)19-7-3-4-9-23(19)34-27/h5-6,8,10-14H,3-4,7,9H2,1-2H3,(H,29,31)/b30-26-
InChIKeyZWAVKRGKSXFWMU-BXVZCJGGSA-N
MW469.57 g/mol
LogP6.05
Rot. Bonds4

About (2Z)-2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)imino]-8-methoxy-N-(4-methylphenyl)chromene-3-carboxamide

(2Z)-2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)imino]-8-methoxy-N-(4-methylphenyl)chromene-3-carboxamide (PubChem CID 46496373) has the molecular formula C27H23N3O3S and a molecular weight of 469.57 g/mol. Its IUPAC name is (2Z)-2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)imino]-8-methoxy-N-(4-methylphenyl)chromene-3-carboxamide.

Molecular Properties

Compound Name(2Z)-2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)imino]-8-methoxy-N-(4-methylphenyl)chromene-3-carboxamide
PubChem CID46496373
Molecular FormulaC27H23N3O3S
Molecular Weight469.57 g/mol
Exact Mass469.15
IUPAC Name(2Z)-2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)imino]-8-methoxy-N-(4-methylphenyl)chromene-3-carboxamide
SMILESCOc1cccc2cc(C(=O)Nc3ccc(C)cc3)/c(=N/c3sc4c(c3C#N)CCCC4)oc12
InChIInChI=1S/C27H23N3O3S/c1-16-10-12-18(13-11-16)29-25(31)20-14-17-6-5-8-22(32-2)24(17)33-26(20)30-27-21(15-28)19-7-3-4-9-23(19)34-27/h5-6,8,10-14H,3-4,7,9H2,1-2H3,(H,29,31)/b30-26-
InChIKeyZWAVKRGKSXFWMU-BXVZCJGGSA-N
XLogP6.05
TPSA87.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.57
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)imino]-8-methoxy-N-[3-(trifluoromethyl)phenyl]chromene-3-carboxamide
CID 5074932
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-8-methoxy-2-oxochromene-3-carboxamide
CID 1246794
6-chloro-2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)imino]-N-phenylchromene-3-carboxamide
CID 23880806
2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)imino]-N-(2-fluorophenyl)-8-methoxychromene-3-carboxamide
CID 997934
(2E)-N-(4-chlorophenyl)-2-hydroxyimino-8-methoxychromene-3-carboxamide
CID 5403929
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-methoxybenzamide
CID 2175832
N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-2-methoxybenzamide
CID 4155584
8-methoxy-2-[(4-methylphenyl)sulfonylhydrazinylidene]-N-phenylchromene-3-carboxamide
CID 2136071
(2Z)-2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)imino]-N-(4-fluorophenyl)chromene-3-carboxamide
CID 126476223
N-[5-ethyl-4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]-8-methoxy-2-(3-methylphenyl)iminochromene-3-carboxamide
CID 3143791
methyl 2-[(2-imino-8-methoxychromene-3-carbonyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 19572171
N-(4-methylphenyl)-4-(3,4,5-trimethoxyphenyl)imino-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide
CID 2134703

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)imino]-8-methoxy-N-(4-methylphenyl)chromene-3-carboxamide?
The IUPAC name of (2Z)-2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)imino]-8-methoxy-N-(4-methylphenyl)chromene-3-carboxamide (CID 46496373) is (2Z)-2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)imino]-8-methoxy-N-(4-methylphenyl)chromene-3-carboxamide.
What is the SMILES notation for (2Z)-2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)imino]-8-methoxy-N-(4-methylphenyl)chromene-3-carboxamide?
The canonical SMILES for (2Z)-2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)imino]-8-methoxy-N-(4-methylphenyl)chromene-3-carboxamide is COc1cccc2cc(C(=O)Nc3ccc(C)cc3)/c(=N/c3sc4c(c3C#N)CCCC4)oc12.
What is the InChIKey of (2Z)-2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)imino]-8-methoxy-N-(4-methylphenyl)chromene-3-carboxamide?
The InChIKey is ZWAVKRGKSXFWMU-BXVZCJGGSA-N. The full InChI is InChI=1S/C27H23N3O3S/c1-16-10-12-18(13-11-16)29-25(31)20-14-17-6-5-8-22(32-2)24(17)33-26(20)30-27-21(15-28)19-7-3-4-9-23(19)34-27/h5-6,8,10-14H,3-4,7,9H2,1-2H3,(H,29,31)/b30-26-.
What are the key properties of (2Z)-2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)imino]-8-methoxy-N-(4-methylphenyl)chromene-3-carboxamide?
(2Z)-2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)imino]-8-methoxy-N-(4-methylphenyl)chromene-3-carboxamide has a molecular weight of 469.57 g/mol, XLogP of 6.05, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)imino]-8-methoxy-N-(4-methylphenyl)chromene-3-carboxamide is sourced from PubChem (CID 46496373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).