N-(2-methoxyphenyl)-2-[(5-methylfuran-2-yl)methylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide

C23H26N2O3S — CID 1050778

IUPACN-(2-methoxyphenyl)-2-[(5-methylfuran-2-yl)methylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
SMILESCOc1ccccc1NC(=O)c1c(NCc2ccc(C)o2)sc2c1CCCCC2
InChIInChI=1S/C23H26N2O3S/c1-15-12-13-16(28-15)14-24-23-21(17-8-4-3-5-11-20(17)29-23)22(26)25-18-9-6-7-10-19(18)27-2/h6-7,9-10,12-13,24H,3-5,8,11,14H2,1-2H3,(H,25,26)
InChIKeyNKVJTHZKSFHVOJ-UHFFFAOYSA-N
MW410.54 g/mol
LogP5.79
Rot. Bonds6

About N-(2-methoxyphenyl)-2-[(5-methylfuran-2-yl)methylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide

N-(2-methoxyphenyl)-2-[(5-methylfuran-2-yl)methylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide (PubChem CID 1050778) has the molecular formula C23H26N2O3S and a molecular weight of 410.54 g/mol. Its IUPAC name is N-(2-methoxyphenyl)-2-[(5-methylfuran-2-yl)methylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide.

Molecular Properties

Compound NameN-(2-methoxyphenyl)-2-[(5-methylfuran-2-yl)methylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
PubChem CID1050778
Molecular FormulaC23H26N2O3S
Molecular Weight410.54 g/mol
Exact Mass410.17
IUPAC NameN-(2-methoxyphenyl)-2-[(5-methylfuran-2-yl)methylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
SMILESCOc1ccccc1NC(=O)c1c(NCc2ccc(C)o2)sc2c1CCCCC2
InChIInChI=1S/C23H26N2O3S/c1-15-12-13-16(28-15)14-24-23-21(17-8-4-3-5-11-20(17)29-23)22(26)25-18-9-6-7-10-19(18)27-2/h6-7,9-10,12-13,24H,3-5,8,11,14H2,1-2H3,(H,25,26)
InChIKeyNKVJTHZKSFHVOJ-UHFFFAOYSA-N
XLogP5.79
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 ≤ 55.79
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
N-(2-ethoxyphenyl)-2-[(phenylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3698937
N-(2-Methoxyphenyl)-6-methyl-2-{[(5-methylfuran-2-YL)methyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4285124
N-(2-ethoxyphenyl)-2-{[(3-methylphenyl)carbonyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4587148
N-(2-ethoxyphenyl)-2-[[2-(4-methoxyphenyl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 2884776
N-(4-Ethoxyphenyl)-2-{[(3-methylthiophen-2-YL)methyl]amino}-4H,5H,6H,7H,8H-cyclohepta[B]thiophene-3-carboxamide
CID 3601607
N-(2,5-Dimethoxyphenyl)-2-{[(3-methylthiophen-2-YL)methyl]amino}-4H,5H,6H,7H,8H-cyclohepta[B]thiophene-3-carboxamide
CID 4611917
N-(2,5-dimethoxyphenyl)-2-[(2-thienylmethyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 1166926
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
N-(2,4-dimethoxyphenyl)-2-[(thiophen-2-ylmethyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 4986524

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyphenyl)-2-[(5-methylfuran-2-yl)methylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide?
The IUPAC name of N-(2-methoxyphenyl)-2-[(5-methylfuran-2-yl)methylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide (CID 1050778) is N-(2-methoxyphenyl)-2-[(5-methylfuran-2-yl)methylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide.
What is the SMILES notation for N-(2-methoxyphenyl)-2-[(5-methylfuran-2-yl)methylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide?
The canonical SMILES for N-(2-methoxyphenyl)-2-[(5-methylfuran-2-yl)methylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide is COc1ccccc1NC(=O)c1c(NCc2ccc(C)o2)sc2c1CCCCC2.
What is the InChIKey of N-(2-methoxyphenyl)-2-[(5-methylfuran-2-yl)methylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide?
The InChIKey is NKVJTHZKSFHVOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O3S/c1-15-12-13-16(28-15)14-24-23-21(17-8-4-3-5-11-20(17)29-23)22(26)25-18-9-6-7-10-19(18)27-2/h6-7,9-10,12-13,24H,3-5,8,11,14H2,1-2H3,(H,25,26).
What are the key properties of N-(2-methoxyphenyl)-2-[(5-methylfuran-2-yl)methylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide?
N-(2-methoxyphenyl)-2-[(5-methylfuran-2-yl)methylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide has a molecular weight of 410.54 g/mol, XLogP of 5.79, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyphenyl)-2-[(5-methylfuran-2-yl)methylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide is sourced from PubChem (CID 1050778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).