methyl 2-[[2-[3-(naphthalene-2-carbonylamino)phenyl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C29H26N2O4S2 — CID 18912056

IUPACmethyl 2-[[2-[3-(naphthalene-2-carbonylamino)phenyl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CSc2cccc(NC(=O)c3ccc4ccccc4c3)c2)sc2c1CCCC2
InChIInChI=1S/C29H26N2O4S2/c1-35-29(34)26-23-11-4-5-12-24(23)37-28(26)31-25(32)17-36-22-10-6-9-21(16-22)30-27(33)20-14-13-18-7-2-3-8-19(18)15-20/h2-3,6-10,13-16H,4-5,11-12,17H2,1H3,(H,30,33)(H,31,32)
InChIKeyKDDJSOVMDYAQJM-UHFFFAOYSA-N
MW530.67 g/mol
LogP6.55
Rot. Bonds7

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

methyl 2-[[2-[3-(naphthalene-2-carbonylamino)phenyl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 18912056) has the molecular formula C29H26N2O4S2 and a molecular weight of 530.67 g/mol. Its IUPAC name is methyl 2-[[2-[3-(naphthalene-2-carbonylamino)phenyl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-[3-(naphthalene-2-carbonylamino)phenyl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID18912056
Molecular FormulaC29H26N2O4S2
Molecular Weight530.67 g/mol
Exact Mass530.13
IUPAC Namemethyl 2-[[2-[3-(naphthalene-2-carbonylamino)phenyl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CSc2cccc(NC(=O)c3ccc4ccccc4c3)c2)sc2c1CCCC2
InChIInChI=1S/C29H26N2O4S2/c1-35-29(34)26-23-11-4-5-12-24(23)37-28(26)31-25(32)17-36-22-10-6-9-21(16-22)30-27(33)20-14-13-18-7-2-3-8-19(18)15-20/h2-3,6-10,13-16H,4-5,11-12,17H2,1H3,(H,30,33)(H,31,32)
InChIKeyKDDJSOVMDYAQJM-UHFFFAOYSA-N
XLogP6.55
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.67
LogP ≤ 56.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

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-[(4-methoxybenzoyl)amino]phenyl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 18909945
methyl 2-[[2-[3-[(4-nitrobenzoyl)amino]phenyl]sulfanylacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 18910724
4-[3-[2-[(3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanylanilino]-4-oxobutanoic acid
CID 18898268
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
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]-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
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-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 18909140
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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[3-(naphthalene-2-carbonylamino)phenyl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 2-[[2-[3-(naphthalene-2-carbonylamino)phenyl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 18912056) is methyl 2-[[2-[3-(naphthalene-2-carbonylamino)phenyl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-[3-(naphthalene-2-carbonylamino)phenyl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2-[3-(naphthalene-2-carbonylamino)phenyl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(NC(=O)CSc2cccc(NC(=O)c3ccc4ccccc4c3)c2)sc2c1CCCC2.
What is the InChIKey of methyl 2-[[2-[3-(naphthalene-2-carbonylamino)phenyl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is KDDJSOVMDYAQJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N2O4S2/c1-35-29(34)26-23-11-4-5-12-24(23)37-28(26)31-25(32)17-36-22-10-6-9-21(16-22)30-27(33)20-14-13-18-7-2-3-8-19(18)15-20/h2-3,6-10,13-16H,4-5,11-12,17H2,1H3,(H,30,33)(H,31,32).
What are the key properties of methyl 2-[[2-[3-(naphthalene-2-carbonylamino)phenyl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl 2-[[2-[3-(naphthalene-2-carbonylamino)phenyl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 530.67 g/mol, XLogP of 6.55, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[3-(naphthalene-2-carbonylamino)phenyl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 18912056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).