ethyl 2-[[2-[3-[(4-methoxybenzoyl)amino]phenyl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C27H28N2O5S2 — CID 18909945

IUPACethyl 2-[[2-[3-[(4-methoxybenzoyl)amino]phenyl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2cccc(NC(=O)c3ccc(OC)cc3)c2)sc2c1CCCC2
InChIInChI=1S/C27H28N2O5S2/c1-3-34-27(32)24-21-9-4-5-10-22(21)36-26(24)29-23(30)16-35-20-8-6-7-18(15-20)28-25(31)17-11-13-19(33-2)14-12-17/h6-8,11-15H,3-5,9-10,16H2,1-2H3,(H,28,31)(H,29,30)
InChIKeyRYPBQAHHCLWFQQ-UHFFFAOYSA-N
MW524.66 g/mol
LogP5.80
Rot. Bonds9

About ethyl 2-[[2-[3-[(4-methoxybenzoyl)amino]phenyl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[[2-[3-[(4-methoxybenzoyl)amino]phenyl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 18909945) has the molecular formula C27H28N2O5S2 and a molecular weight of 524.66 g/mol. Its IUPAC name is ethyl 2-[[2-[3-[(4-methoxybenzoyl)amino]phenyl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[3-[(4-methoxybenzoyl)amino]phenyl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID18909945
Molecular FormulaC27H28N2O5S2
Molecular Weight524.66 g/mol
Exact Mass524.14
IUPAC Nameethyl 2-[[2-[3-[(4-methoxybenzoyl)amino]phenyl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2cccc(NC(=O)c3ccc(OC)cc3)c2)sc2c1CCCC2
InChIInChI=1S/C27H28N2O5S2/c1-3-34-27(32)24-21-9-4-5-10-22(21)36-26(24)29-23(30)16-35-20-8-6-7-18(15-20)28-25(31)17-11-13-19(33-2)14-12-17/h6-8,11-15H,3-5,9-10,16H2,1-2H3,(H,28,31)(H,29,30)
InChIKeyRYPBQAHHCLWFQQ-UHFFFAOYSA-N
XLogP5.80
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.66
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[[2-[3-[(4-methoxybenzoyl)amino]phenyl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 2-[[2-[3-[(3-chlorobenzoyl)amino]phenyl]sulfanylacetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 18910463
methyl 2-[[2-[3-(naphthalene-2-carbonylamino)phenyl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 18912056
ethyl 2-[[2-[3-[(2-methylbenzoyl)amino]phenyl]sulfanylacetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 18911255
ethyl 2-[[2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 19317444
methyl 2-[[2-[3-[(3-methylbenzoyl)amino]phenyl]sulfanylacetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 18911386
ethyl 2-[[2-[3-[[(Z)-2-benzamido-3-(3-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 19051919
methyl 2-[[2-[3-[(4-nitrobenzoyl)amino]phenyl]sulfanylacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 18910724
methyl 6-benzyl-2-[[2-[3-[(4-methoxybenzoyl)amino]phenyl]sulfanylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 18909942
ethyl 2-[[2-[3-[[(E)-2-benzamido-3-naphthalen-1-ylprop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 19052843
6-O-tert-butyl 3-O-methyl 2-[[2-[3-[(4-methoxybenzoyl)amino]phenyl]sulfanylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 18909955
ethyl 6-tert-butyl-2-[[2-[3-[(4-methylbenzoyl)amino]phenyl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 18911525
ethyl 2-[[2-[3-[[(Z)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 19053503

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[3-[(4-methoxybenzoyl)amino]phenyl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-[3-[(4-methoxybenzoyl)amino]phenyl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 18909945) is ethyl 2-[[2-[3-[(4-methoxybenzoyl)amino]phenyl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[3-[(4-methoxybenzoyl)amino]phenyl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-[3-[(4-methoxybenzoyl)amino]phenyl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CSc2cccc(NC(=O)c3ccc(OC)cc3)c2)sc2c1CCCC2.
What is the InChIKey of ethyl 2-[[2-[3-[(4-methoxybenzoyl)amino]phenyl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is RYPBQAHHCLWFQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O5S2/c1-3-34-27(32)24-21-9-4-5-10-22(21)36-26(24)29-23(30)16-35-20-8-6-7-18(15-20)28-25(31)17-11-13-19(33-2)14-12-17/h6-8,11-15H,3-5,9-10,16H2,1-2H3,(H,28,31)(H,29,30).
What are the key properties of ethyl 2-[[2-[3-[(4-methoxybenzoyl)amino]phenyl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[[2-[3-[(4-methoxybenzoyl)amino]phenyl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 524.66 g/mol, XLogP of 5.80, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[3-[(4-methoxybenzoyl)amino]phenyl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 18909945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).