N-(2-ethoxyphenyl)-2-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide

C23H26N2O2S2 — CID 2254642

IUPACN-(2-ethoxyphenyl)-2-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
SMILESCCOc1ccccc1NC(=O)c1c(NCc2cccs2)sc2c1CCCCC2
InChIInChI=1S/C23H26N2O2S2/c1-2-27-19-12-7-6-11-18(19)25-22(26)21-17-10-4-3-5-13-20(17)29-23(21)24-15-16-9-8-14-28-16/h6-9,11-12,14,24H,2-5,10,13,15H2,1H3,(H,25,26)
InChIKeyMMRREUOQJGKJOO-UHFFFAOYSA-N
MW426.61 g/mol
LogP6.34
Rot. Bonds7

About N-(2-ethoxyphenyl)-2-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide

N-(2-ethoxyphenyl)-2-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide (PubChem CID 2254642) has the molecular formula C23H26N2O2S2 and a molecular weight of 426.61 g/mol. Its IUPAC name is N-(2-ethoxyphenyl)-2-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide.

Molecular Properties

Compound NameN-(2-ethoxyphenyl)-2-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
PubChem CID2254642
Molecular FormulaC23H26N2O2S2
Molecular Weight426.61 g/mol
Exact Mass426.14
IUPAC NameN-(2-ethoxyphenyl)-2-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
SMILESCCOc1ccccc1NC(=O)c1c(NCc2cccs2)sc2c1CCCCC2
InChIInChI=1S/C23H26N2O2S2/c1-2-27-19-12-7-6-11-18(19)25-22(26)21-17-10-4-3-5-13-20(17)29-23(21)24-15-16-9-8-14-28-16/h6-9,11-12,14,24H,2-5,10,13,15H2,1H3,(H,25,26)
InChIKeyMMRREUOQJGKJOO-UHFFFAOYSA-N
XLogP6.34
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.61
LogP ≤ 56.34
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-[4-[4-(2-methoxyphenyl)-1,4-diazepan-1-yl]butyl]-4-thiophen-3-ylbenzamide
CID 71659909
N-{2-[(2-methoxyanilino)carbonyl]phenyl}-2-thiophenecarboxamide
CID 1116978
N-(2-ethoxyphenyl)-6-methyl-2-[(2-methylbenzoyl)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-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-methoxyphenyl)-2-[(5-methylfuran-2-yl)methylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 1050778
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

Frequently Asked Questions

What is the IUPAC name of N-(2-ethoxyphenyl)-2-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide?
The IUPAC name of N-(2-ethoxyphenyl)-2-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide (CID 2254642) is N-(2-ethoxyphenyl)-2-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide.
What is the SMILES notation for N-(2-ethoxyphenyl)-2-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide?
The canonical SMILES for N-(2-ethoxyphenyl)-2-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide is CCOc1ccccc1NC(=O)c1c(NCc2cccs2)sc2c1CCCCC2.
What is the InChIKey of N-(2-ethoxyphenyl)-2-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide?
The InChIKey is MMRREUOQJGKJOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O2S2/c1-2-27-19-12-7-6-11-18(19)25-22(26)21-17-10-4-3-5-13-20(17)29-23(21)24-15-16-9-8-14-28-16/h6-9,11-12,14,24H,2-5,10,13,15H2,1H3,(H,25,26).
What are the key properties of N-(2-ethoxyphenyl)-2-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide?
N-(2-ethoxyphenyl)-2-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide has a molecular weight of 426.61 g/mol, XLogP of 6.34, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethoxyphenyl)-2-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide is sourced from PubChem (CID 2254642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).