(5S)-5-methyl-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

C20H24N2O4S — CID 7430516

IUPAC(5S)-5-methyl-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCOc1cc(/C=N\NC(=O)c2cc3c(s2)CC[C@H](C)C3)cc(OC)c1OC
InChIInChI=1S/C20H24N2O4S/c1-12-5-6-17-14(7-12)10-18(27-17)20(23)22-21-11-13-8-15(24-2)19(26-4)16(9-13)25-3/h8-12H,5-7H2,1-4H3,(H,22,23)/b21-11-/t12-/m0/s1
InChIKeySFLINOWRDMQJSX-WLQYJRLHSA-N
MW388.49 g/mol
LogP3.66
Rot. Bonds6

About (5S)-5-methyl-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

(5S)-5-methyl-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (PubChem CID 7430516) has the molecular formula C20H24N2O4S and a molecular weight of 388.49 g/mol. Its IUPAC name is (5S)-5-methyl-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name(5S)-5-methyl-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
PubChem CID7430516
Molecular FormulaC20H24N2O4S
Molecular Weight388.49 g/mol
Exact Mass388.15
IUPAC Name(5S)-5-methyl-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCOc1cc(/C=N\NC(=O)c2cc3c(s2)CC[C@H](C)C3)cc(OC)c1OC
InChIInChI=1S/C20H24N2O4S/c1-12-5-6-17-14(7-12)10-18(27-17)20(23)22-21-11-13-8-15(24-2)19(26-4)16(9-13)25-3/h8-12H,5-7H2,1-4H3,(H,22,23)/b21-11-/t12-/m0/s1
InChIKeySFLINOWRDMQJSX-WLQYJRLHSA-N
XLogP3.66
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(5S)-N-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 135848871
5-methyl-N-(pyridin-4-ylmethylideneamino)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 3559976
(5S)-N-[(Z)-(3,4-dichlorophenyl)methylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7430669
(5S)-N-[(Z)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7430984
N-[(E)-[3-bromo-4-[2-(dimethylamino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 16556257
(5R)-5-methyl-N-[(Z)-naphthalen-1-ylmethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7430487
(5S)-5-methyl-N-[(Z)-(4-piperidin-1-ylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7430422
(5R)-5-methyl-N-[(Z)-(2-methylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7430828
(5S)-N-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 135852495
(5R)-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 135562573
(5R)-N-[(Z)-furan-2-ylmethylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 9111477
(5S)-N-[(Z)-(2,4-difluorophenyl)methylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7430663

Frequently Asked Questions

What is the IUPAC name of (5S)-5-methyl-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The IUPAC name of (5S)-5-methyl-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (CID 7430516) is (5S)-5-methyl-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for (5S)-5-methyl-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for (5S)-5-methyl-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is COc1cc(/C=N\NC(=O)c2cc3c(s2)CC[C@H](C)C3)cc(OC)c1OC.
What is the InChIKey of (5S)-5-methyl-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The InChIKey is SFLINOWRDMQJSX-WLQYJRLHSA-N. The full InChI is InChI=1S/C20H24N2O4S/c1-12-5-6-17-14(7-12)10-18(27-17)20(23)22-21-11-13-8-15(24-2)19(26-4)16(9-13)25-3/h8-12H,5-7H2,1-4H3,(H,22,23)/b21-11-/t12-/m0/s1.
What are the key properties of (5S)-5-methyl-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
(5S)-5-methyl-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide has a molecular weight of 388.49 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-methyl-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 7430516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).