4-[3-[2-[(3-methoxycarbonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)amino]-2-oxoethyl]sulfanylanilino]-4-oxobutanoic acid

C24H28N2O6S2 — CID 18898258

IUPAC4-[3-[2-[(3-methoxycarbonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)amino]-2-oxoethyl]sulfanylanilino]-4-oxobutanoic acid
SMILESCOC(=O)c1c(NC(=O)CSc2cccc(NC(=O)CCC(=O)O)c2)sc2c1CCCCCC2
InChIInChI=1S/C24H28N2O6S2/c1-32-24(31)22-17-9-4-2-3-5-10-18(17)34-23(22)26-20(28)14-33-16-8-6-7-15(13-16)25-19(27)11-12-21(29)30/h6-8,13H,2-5,9-12,14H2,1H3,(H,25,27)(H,26,28)(H,29,30)
InChIKeyJYWNQQKRMAUTNY-UHFFFAOYSA-N
MW504.63 g/mol
LogP4.73
Rot. Bonds9

About 4-[3-[2-[(3-methoxycarbonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)amino]-2-oxoethyl]sulfanylanilino]-4-oxobutanoic acid

4-[3-[2-[(3-methoxycarbonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)amino]-2-oxoethyl]sulfanylanilino]-4-oxobutanoic acid (PubChem CID 18898258) has the molecular formula C24H28N2O6S2 and a molecular weight of 504.63 g/mol. Its IUPAC name is 4-[3-[2-[(3-methoxycarbonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)amino]-2-oxoethyl]sulfanylanilino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[3-[2-[(3-methoxycarbonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)amino]-2-oxoethyl]sulfanylanilino]-4-oxobutanoic acid
PubChem CID18898258
Molecular FormulaC24H28N2O6S2
Molecular Weight504.63 g/mol
Exact Mass504.14
IUPAC Name4-[3-[2-[(3-methoxycarbonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)amino]-2-oxoethyl]sulfanylanilino]-4-oxobutanoic acid
SMILESCOC(=O)c1c(NC(=O)CSc2cccc(NC(=O)CCC(=O)O)c2)sc2c1CCCCCC2
InChIInChI=1S/C24H28N2O6S2/c1-32-24(31)22-17-9-4-2-3-5-10-18(17)34-23(22)26-20(28)14-33-16-8-6-7-15(13-16)25-19(27)11-12-21(29)30/h6-8,13H,2-5,9-12,14H2,1H3,(H,25,27)(H,26,28)(H,29,30)
InChIKeyJYWNQQKRMAUTNY-UHFFFAOYSA-N
XLogP4.73
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.63
LogP ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[3-[2-[(3-methoxycarbonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)amino]-2-oxoethyl]sulfanylanilino]-4-oxobutanoic acid with MolForge

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Related Compounds

4-[3-[2-[(3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanylanilino]-4-oxobutanoic acid
CID 18898268
6-[[3-[2-[(3-methoxycarbonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 18897862
4-[3-[1-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid
CID 18898223
methyl 2-[[2-[3-[(3-methylbenzoyl)amino]phenyl]sulfanylacetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 18911386
2,3,4,5-tetrachloro-6-[[3-[2-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18897728
methyl 2-[[2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 18909140
methyl 2-[[2-[3-(naphthalene-2-carbonylamino)phenyl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 18912056
methyl 2-[[2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 18909152
methyl 2-[[2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19317585
methyl 2-[[2-(3-aminophenyl)sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 18894574
methyl 2-[[2-[3-[(4-nitrobenzoyl)amino]phenyl]sulfanylacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 18910724
ethyl 2-[[2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 19317444

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-[(3-methoxycarbonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)amino]-2-oxoethyl]sulfanylanilino]-4-oxobutanoic acid?
The IUPAC name of 4-[3-[2-[(3-methoxycarbonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)amino]-2-oxoethyl]sulfanylanilino]-4-oxobutanoic acid (CID 18898258) is 4-[3-[2-[(3-methoxycarbonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)amino]-2-oxoethyl]sulfanylanilino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[3-[2-[(3-methoxycarbonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)amino]-2-oxoethyl]sulfanylanilino]-4-oxobutanoic acid?
The canonical SMILES for 4-[3-[2-[(3-methoxycarbonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)amino]-2-oxoethyl]sulfanylanilino]-4-oxobutanoic acid is COC(=O)c1c(NC(=O)CSc2cccc(NC(=O)CCC(=O)O)c2)sc2c1CCCCCC2.
What is the InChIKey of 4-[3-[2-[(3-methoxycarbonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)amino]-2-oxoethyl]sulfanylanilino]-4-oxobutanoic acid?
The InChIKey is JYWNQQKRMAUTNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O6S2/c1-32-24(31)22-17-9-4-2-3-5-10-18(17)34-23(22)26-20(28)14-33-16-8-6-7-15(13-16)25-19(27)11-12-21(29)30/h6-8,13H,2-5,9-12,14H2,1H3,(H,25,27)(H,26,28)(H,29,30).
What are the key properties of 4-[3-[2-[(3-methoxycarbonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)amino]-2-oxoethyl]sulfanylanilino]-4-oxobutanoic acid?
4-[3-[2-[(3-methoxycarbonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)amino]-2-oxoethyl]sulfanylanilino]-4-oxobutanoic acid has a molecular weight of 504.63 g/mol, XLogP of 4.73, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-[(3-methoxycarbonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)amino]-2-oxoethyl]sulfanylanilino]-4-oxobutanoic acid is sourced from PubChem (CID 18898258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).