N-(2-ethylphenyl)-2-[(2-pyrrolidin-1-ium-1-ylacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide

C24H32N3O2S+ — CID 7280562

IUPACN-(2-ethylphenyl)-2-[(2-pyrrolidin-1-ium-1-ylacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
SMILESCCc1ccccc1NC(=O)c1c(NC(=O)C[NH+]2CCCC2)sc2c1CCCCC2
InChIInChI=1S/C24H31N3O2S/c1-2-17-10-6-7-12-19(17)25-23(29)22-18-11-4-3-5-13-20(18)30-24(22)26-21(28)16-27-14-8-9-15-27/h6-7,10,12H,2-5,8-9,11,13-16H2,1H3,(H,25,29)(H,26,28)/p+1
InChIKeyFAOKABHKUYGBHZ-UHFFFAOYSA-O
MW426.61 g/mol
LogP3.45
Rot. Bonds6

About N-(2-ethylphenyl)-2-[(2-pyrrolidin-1-ium-1-ylacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide

N-(2-ethylphenyl)-2-[(2-pyrrolidin-1-ium-1-ylacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide (PubChem CID 7280562) has the molecular formula C24H32N3O2S+ and a molecular weight of 426.61 g/mol. Its IUPAC name is N-(2-ethylphenyl)-2-[(2-pyrrolidin-1-ium-1-ylacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide.

Molecular Properties

Compound NameN-(2-ethylphenyl)-2-[(2-pyrrolidin-1-ium-1-ylacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
PubChem CID7280562
Molecular FormulaC24H32N3O2S+
Molecular Weight426.61 g/mol
Exact Mass426.22
IUPAC NameN-(2-ethylphenyl)-2-[(2-pyrrolidin-1-ium-1-ylacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
SMILESCCc1ccccc1NC(=O)c1c(NC(=O)C[NH+]2CCCC2)sc2c1CCCCC2
InChIInChI=1S/C24H31N3O2S/c1-2-17-10-6-7-12-19(17)25-23(29)22-18-11-4-3-5-13-20(18)30-24(22)26-21(28)16-27-14-8-9-15-27/h6-7,10,12H,2-5,8-9,11,13-16H2,1H3,(H,25,29)(H,26,28)/p+1
InChIKeyFAOKABHKUYGBHZ-UHFFFAOYSA-O
XLogP3.45
TPSA62.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.61
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-methylphenyl)-2-[(2-piperazine-1,4-diium-1-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 7746094
N-benzyl-2-[(2-piperidin-1-ium-1-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 7472974
N-(2-methylphenyl)-2-(propanoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 4257218
2-[(4-bromobenzoyl)amino]-N-(2-ethylphenyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 3746120
N-(2-ethylphenyl)-2-[[2-(2-ethylpiperidin-1-yl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 4556069
2-[[2-[[2-(2-ethylanilino)-2-oxoethyl]-methylamino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 9304295
(6S)-6-tert-butyl-N-(2-methoxyphenyl)-2-[(2-pyrrolidin-1-ium-1-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 6958737
2-[[2-(4-methylpiperazine-1,4-diium-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 6988717
2-[4-[2-(azocan-1-ium-1-yl)acetyl]piperazin-1-ium-1-yl]-N-(2-ethylphenyl)acetamide
CID 8679883
2-[[2-(4-ethylpiperazine-1,4-diium-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3680344
methyl 2-[[2-(4-phenylpiperazin-1-ium-1-yl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 2685095
2-(azepan-1-ium-1-yl)-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)acetamide
CID 3534908

Frequently Asked Questions

What is the IUPAC name of N-(2-ethylphenyl)-2-[(2-pyrrolidin-1-ium-1-ylacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide?
The IUPAC name of N-(2-ethylphenyl)-2-[(2-pyrrolidin-1-ium-1-ylacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide (CID 7280562) is N-(2-ethylphenyl)-2-[(2-pyrrolidin-1-ium-1-ylacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide.
What is the SMILES notation for N-(2-ethylphenyl)-2-[(2-pyrrolidin-1-ium-1-ylacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide?
The canonical SMILES for N-(2-ethylphenyl)-2-[(2-pyrrolidin-1-ium-1-ylacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide is CCc1ccccc1NC(=O)c1c(NC(=O)C[NH+]2CCCC2)sc2c1CCCCC2.
What is the InChIKey of N-(2-ethylphenyl)-2-[(2-pyrrolidin-1-ium-1-ylacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide?
The InChIKey is FAOKABHKUYGBHZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H31N3O2S/c1-2-17-10-6-7-12-19(17)25-23(29)22-18-11-4-3-5-13-20(18)30-24(22)26-21(28)16-27-14-8-9-15-27/h6-7,10,12H,2-5,8-9,11,13-16H2,1H3,(H,25,29)(H,26,28)/p+1.
What are the key properties of N-(2-ethylphenyl)-2-[(2-pyrrolidin-1-ium-1-ylacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide?
N-(2-ethylphenyl)-2-[(2-pyrrolidin-1-ium-1-ylacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide has a molecular weight of 426.61 g/mol, XLogP of 3.45, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethylphenyl)-2-[(2-pyrrolidin-1-ium-1-ylacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide is sourced from PubChem (CID 7280562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).