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

C22H24N2O2S2 — CID 5140977

IUPACN-(4-methoxyphenyl)-2-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
SMILESCOc1ccc(NC(=O)c2c(NCc3cccs3)sc3c2CCCCC3)cc1
InChIInChI=1S/C22H24N2O2S2/c1-26-16-11-9-15(10-12-16)24-21(25)20-18-7-3-2-4-8-19(18)28-22(20)23-14-17-6-5-13-27-17/h5-6,9-13,23H,2-4,7-8,14H2,1H3,(H,24,25)
InChIKeyLQFAJGPLTGRWRJ-UHFFFAOYSA-N
MW412.58 g/mol
LogP5.95
Rot. Bonds6

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

N-(4-methoxyphenyl)-2-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide (PubChem CID 5140977) has the molecular formula C22H24N2O2S2 and a molecular weight of 412.58 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-2-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-2-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
PubChem CID5140977
Molecular FormulaC22H24N2O2S2
Molecular Weight412.58 g/mol
Exact Mass412.13
IUPAC NameN-(4-methoxyphenyl)-2-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
SMILESCOc1ccc(NC(=O)c2c(NCc3cccs3)sc3c2CCCCC3)cc1
InChIInChI=1S/C22H24N2O2S2/c1-26-16-11-9-15(10-12-16)24-21(25)20-18-7-3-2-4-8-19(18)28-22(20)23-14-17-6-5-13-27-17/h5-6,9-13,23H,2-4,7-8,14H2,1H3,(H,24,25)
InChIKeyLQFAJGPLTGRWRJ-UHFFFAOYSA-N
XLogP5.95
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.58
LogP ≤ 55.95
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

ethyl 4-[[2-(thiophen-2-ylmethylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate;hydrochloride
CID 163325865
N-(4-methoxyphenyl)-2-[(2,3,4-trimethoxyphenyl)methylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 4260337
2-[(3,4-dimethoxyphenyl)methylamino]-N-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 5084268
2-benzamido-N-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2251568
N-(4-methoxyphenyl)-2-[(2-methylbenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 6618024
ethyl 3-[(4-ethoxyphenyl)carbamoyl]-2-(thiophen-2-ylmethylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 3635177
methyl N-[2-[(2-thiophen-2-ylacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonyl]carbamate
CID 41340129
2-[[2-(4-methoxyphenyl)acetyl]amino]-N-(3-methylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 3991433
methyl 2-[(2-thiophen-2-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 645969
N-(2,5-dimethoxyphenyl)-2-[(3-methoxyphenyl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2254537
2-(cyclobutanecarbonylamino)-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 171681933
N-(2,4-dimethoxyphenyl)-2-[(2,5-dimethoxyphenyl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3261635

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-2-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide?
The IUPAC name of N-(4-methoxyphenyl)-2-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide (CID 5140977) is N-(4-methoxyphenyl)-2-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide.
What is the SMILES notation for N-(4-methoxyphenyl)-2-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide?
The canonical SMILES for N-(4-methoxyphenyl)-2-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide is COc1ccc(NC(=O)c2c(NCc3cccs3)sc3c2CCCCC3)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-2-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide?
The InChIKey is LQFAJGPLTGRWRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O2S2/c1-26-16-11-9-15(10-12-16)24-21(25)20-18-7-3-2-4-8-19(18)28-22(20)23-14-17-6-5-13-27-17/h5-6,9-13,23H,2-4,7-8,14H2,1H3,(H,24,25).
What are the key properties of N-(4-methoxyphenyl)-2-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide?
N-(4-methoxyphenyl)-2-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide has a molecular weight of 412.58 g/mol, XLogP of 5.95, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-2-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide is sourced from PubChem (CID 5140977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).