N-[3-(4-carbamoylanilino)-3-oxopropyl]-N-ethyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide

C22H27N3O3S — CID 24670488

IUPACN-[3-(4-carbamoylanilino)-3-oxopropyl]-N-ethyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
SMILESCCN(CCC(=O)Nc1ccc(C(N)=O)cc1)C(=O)c1cc2c(s1)CCCCC2
InChIInChI=1S/C22H27N3O3S/c1-2-25(22(28)19-14-16-6-4-3-5-7-18(16)29-19)13-12-20(26)24-17-10-8-15(9-11-17)21(23)27/h8-11,14H,2-7,12-13H2,1H3,(H2,23,27)(H,24,26)
InChIKeyNAHHCJSVHAWCJX-UHFFFAOYSA-N
MW413.54 g/mol
LogP3.61
Rot. Bonds7

About N-[3-(4-carbamoylanilino)-3-oxopropyl]-N-ethyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide

N-[3-(4-carbamoylanilino)-3-oxopropyl]-N-ethyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide (PubChem CID 24670488) has the molecular formula C22H27N3O3S and a molecular weight of 413.54 g/mol. Its IUPAC name is N-[3-(4-carbamoylanilino)-3-oxopropyl]-N-ethyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-(4-carbamoylanilino)-3-oxopropyl]-N-ethyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
PubChem CID24670488
Molecular FormulaC22H27N3O3S
Molecular Weight413.54 g/mol
Exact Mass413.18
IUPAC NameN-[3-(4-carbamoylanilino)-3-oxopropyl]-N-ethyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
SMILESCCN(CCC(=O)Nc1ccc(C(N)=O)cc1)C(=O)c1cc2c(s1)CCCCC2
InChIInChI=1S/C22H27N3O3S/c1-2-25(22(28)19-14-16-6-4-3-5-7-18(16)29-19)13-12-20(26)24-17-10-8-15(9-11-17)21(23)27/h8-11,14H,2-7,12-13H2,1H3,(H2,23,27)(H,24,26)
InChIKeyNAHHCJSVHAWCJX-UHFFFAOYSA-N
XLogP3.61
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 18104437
4-(acetamidomethyl)-N-[3-(4-carbamoylanilino)-3-oxopropyl]-N-ethylbenzamide
CID 24670472
N-[3-(4-carbamoylanilino)-3-oxopropyl]-N-ethyl-4-phenylbenzamide
CID 46558447
N-[3-(4-carbamoylanilino)-3-oxopropyl]-2,5-dichloro-N-ethylbenzamide
CID 31412018
N-[[4-(butanoylamino)phenyl]methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 87001399
N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 24553211
N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 9426402
ethyl 2-[ethyl(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]acetate
CID 61021147
N-ethyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 18281791
N-[3-(4-carbamoylanilino)-3-oxopropyl]-N-ethyl-6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide
CID 24661539
4-amino-N-[3-(4-carbamoylanilino)-3-oxopropyl]-N-ethyl-3-nitrobenzamide
CID 46558439
[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 7291871

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-carbamoylanilino)-3-oxopropyl]-N-ethyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide?
The IUPAC name of N-[3-(4-carbamoylanilino)-3-oxopropyl]-N-ethyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide (CID 24670488) is N-[3-(4-carbamoylanilino)-3-oxopropyl]-N-ethyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide.
What is the SMILES notation for N-[3-(4-carbamoylanilino)-3-oxopropyl]-N-ethyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide?
The canonical SMILES for N-[3-(4-carbamoylanilino)-3-oxopropyl]-N-ethyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide is CCN(CCC(=O)Nc1ccc(C(N)=O)cc1)C(=O)c1cc2c(s1)CCCCC2.
What is the InChIKey of N-[3-(4-carbamoylanilino)-3-oxopropyl]-N-ethyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide?
The InChIKey is NAHHCJSVHAWCJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3S/c1-2-25(22(28)19-14-16-6-4-3-5-7-18(16)29-19)13-12-20(26)24-17-10-8-15(9-11-17)21(23)27/h8-11,14H,2-7,12-13H2,1H3,(H2,23,27)(H,24,26).
What are the key properties of N-[3-(4-carbamoylanilino)-3-oxopropyl]-N-ethyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide?
N-[3-(4-carbamoylanilino)-3-oxopropyl]-N-ethyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide has a molecular weight of 413.54 g/mol, XLogP of 3.61, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-carbamoylanilino)-3-oxopropyl]-N-ethyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide is sourced from PubChem (CID 24670488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).