N-(2-methoxyphenyl)-6-methyl-2-[(5-methylfuran-2-yl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C23H26N2O3S — CID 4285124

IUPACN-(2-methoxyphenyl)-6-methyl-2-[(5-methylfuran-2-yl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCOc1ccccc1NC(=O)c1c(NCc2ccc(C)o2)sc2c1CCC(C)C2
InChIInChI=1S/C23H26N2O3S/c1-14-8-11-17-20(12-14)29-23(24-13-16-10-9-15(2)28-16)21(17)22(26)25-18-6-4-5-7-19(18)27-3/h4-7,9-10,14,24H,8,11-13H2,1-3H3,(H,25,26)
InChIKeyAUCVDDROZROUEE-UHFFFAOYSA-N
MW410.54 g/mol
LogP5.65
Rot. Bonds6

About N-(2-methoxyphenyl)-6-methyl-2-[(5-methylfuran-2-yl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

N-(2-methoxyphenyl)-6-methyl-2-[(5-methylfuran-2-yl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 4285124) has the molecular formula C23H26N2O3S and a molecular weight of 410.54 g/mol. Its IUPAC name is N-(2-methoxyphenyl)-6-methyl-2-[(5-methylfuran-2-yl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-(2-methoxyphenyl)-6-methyl-2-[(5-methylfuran-2-yl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID4285124
Molecular FormulaC23H26N2O3S
Molecular Weight410.54 g/mol
Exact Mass410.17
IUPAC NameN-(2-methoxyphenyl)-6-methyl-2-[(5-methylfuran-2-yl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCOc1ccccc1NC(=O)c1c(NCc2ccc(C)o2)sc2c1CCC(C)C2
InChIInChI=1S/C23H26N2O3S/c1-14-8-11-17-20(12-14)29-23(24-13-16-10-9-15(2)28-16)21(17)22(26)25-18-6-4-5-7-19(18)27-3/h4-7,9-10,14,24H,8,11-13H2,1-3H3,(H,25,26)
InChIKeyAUCVDDROZROUEE-UHFFFAOYSA-N
XLogP5.65
TPSA63.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.54
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_H(2)', 'substructure': 'N/A'}

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Related Compounds

N-(5-Chloro-2-methoxyphenyl)-2-{[(5-methylfuran-2-YL)methyl]amino}-4H,5H,6H,7H,8H-cyclohepta[B]thiophene-3-carboxamide
CID 5050508
N-(2-Furylmethyl)-2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1278238
2-{[(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-YL)acetyl]amino}-N-(2-furylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1308440
N-[3-(methylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide
CID 7190235
N-(2-ethoxyphenyl)-6-methyl-2-{[(2-methylphenyl)carbonyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2891650
N-(2-ethoxyphenyl)-2-[(phenylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3698937
N-(2-ethoxyphenyl)-2-{[(3-methylphenyl)carbonyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4587148
N-(2-methoxyphenyl)-2-[(5-methylfuran-2-yl)methylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 1050778
N-(2-ethoxyphenyl)-2-{[(4-methoxyphenyl)acetyl]amino}-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 2884776
N-(2,5-Dimethoxyphenyl)-2-{[(5-methylfuran-2-YL)methyl]amino}-4H,5H,6H,7H,8H-cyclohepta[B]thiophene-3-carboxamide
CID 3148525
N-(2,4-Dimethoxyphenyl)-2-{[(5-methylfuran-2-YL)methyl]amino}-4H,5H,6H,7H,8H-cyclohepta[B]thiophene-3-carboxamide
CID 4612025
2-((2-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-YL)propanoyl)amino)-N-(2-furylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2937818

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyphenyl)-6-methyl-2-[(5-methylfuran-2-yl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of N-(2-methoxyphenyl)-6-methyl-2-[(5-methylfuran-2-yl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 4285124) is N-(2-methoxyphenyl)-6-methyl-2-[(5-methylfuran-2-yl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-(2-methoxyphenyl)-6-methyl-2-[(5-methylfuran-2-yl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-(2-methoxyphenyl)-6-methyl-2-[(5-methylfuran-2-yl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is COc1ccccc1NC(=O)c1c(NCc2ccc(C)o2)sc2c1CCC(C)C2.
What is the InChIKey of N-(2-methoxyphenyl)-6-methyl-2-[(5-methylfuran-2-yl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is AUCVDDROZROUEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O3S/c1-14-8-11-17-20(12-14)29-23(24-13-16-10-9-15(2)28-16)21(17)22(26)25-18-6-4-5-7-19(18)27-3/h4-7,9-10,14,24H,8,11-13H2,1-3H3,(H,25,26).
What are the key properties of N-(2-methoxyphenyl)-6-methyl-2-[(5-methylfuran-2-yl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
N-(2-methoxyphenyl)-6-methyl-2-[(5-methylfuran-2-yl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 410.54 g/mol, XLogP of 5.65, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyphenyl)-6-methyl-2-[(5-methylfuran-2-yl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 4285124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).