ethyl 2-[[2-[3-[(2-fluorobenzoyl)amino]phenyl]sulfanylacetyl]amino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate

C30H26FN3O5S2 — CID 18910090

IUPACethyl 2-[[2-[3-[(2-fluorobenzoyl)amino]phenyl]sulfanylacetyl]amino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2cccc(NC(=O)c3ccccc3F)c2)sc(C(=O)Nc2ccccc2)c1C
InChIInChI=1S/C30H26FN3O5S2/c1-3-39-30(38)25-18(2)26(28(37)32-19-10-5-4-6-11-19)41-29(25)34-24(35)17-40-21-13-9-12-20(16-21)33-27(36)22-14-7-8-15-23(22)31/h4-16H,3,17H2,1-2H3,(H,32,37)(H,33,36)(H,34,35)
InChIKeyOVFIIIFJKQEKQQ-UHFFFAOYSA-N
MW591.69 g/mol
LogP6.61
Rot. Bonds10

About ethyl 2-[[2-[3-[(2-fluorobenzoyl)amino]phenyl]sulfanylacetyl]amino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate

ethyl 2-[[2-[3-[(2-fluorobenzoyl)amino]phenyl]sulfanylacetyl]amino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate (PubChem CID 18910090) has the molecular formula C30H26FN3O5S2 and a molecular weight of 591.69 g/mol. Its IUPAC name is ethyl 2-[[2-[3-[(2-fluorobenzoyl)amino]phenyl]sulfanylacetyl]amino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[3-[(2-fluorobenzoyl)amino]phenyl]sulfanylacetyl]amino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate
PubChem CID18910090
Molecular FormulaC30H26FN3O5S2
Molecular Weight591.69 g/mol
Exact Mass591.13
IUPAC Nameethyl 2-[[2-[3-[(2-fluorobenzoyl)amino]phenyl]sulfanylacetyl]amino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2cccc(NC(=O)c3ccccc3F)c2)sc(C(=O)Nc2ccccc2)c1C
InChIInChI=1S/C30H26FN3O5S2/c1-3-39-30(38)25-18(2)26(28(37)32-19-10-5-4-6-11-19)41-29(25)34-24(35)17-40-21-13-9-12-20(16-21)33-27(36)22-14-7-8-15-23(22)31/h4-16H,3,17H2,1-2H3,(H,32,37)(H,33,36)(H,34,35)
InChIKeyOVFIIIFJKQEKQQ-UHFFFAOYSA-N
XLogP6.61
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.69
LogP ≤ 56.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[[2-[3-[(2-fluorobenzoyl)amino]phenyl]sulfanylacetyl]amino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 2-[[2-(3-acetamidophenyl)sulfanylacetyl]amino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate
CID 18908770
ethyl 2-[[2-[3-[(2,6-dimethoxybenzoyl)amino]phenyl]sulfanylacetyl]amino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate
CID 18911938
ethyl 2-[(2-fluorobenzoyl)amino]-4-methyl-5-[(3-methylphenyl)carbamoyl]thiophene-3-carboxylate
CID 17064818
ethyl 4-methyl-2-[[2-[3-[(3-nitrobenzoyl)amino]phenyl]sulfanylacetyl]amino]-5-(phenylcarbamoyl)thiophene-3-carboxylate
CID 18910618
ethyl 5-[(3-chloro-4-methylphenyl)carbamoyl]-2-[(2-fluorobenzoyl)amino]-4-methylthiophene-3-carboxylate
CID 2906316
ethyl 2-[(2-fluorobenzoyl)amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 17410751
ethyl 2-[[2-[3-[[(E)-2-benzamido-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate
CID 19054186
methyl 4-methyl-2-[[2-[3-[(4-nitrobenzoyl)amino]phenyl]sulfanylacetyl]amino]-5-(phenylcarbamoyl)thiophene-3-carboxylate
CID 18910749
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-acetamidophenyl)sulfanylpropanoylamino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate
CID 18908737
ethyl 2-[(2-fluorobenzoyl)amino]-5-[(2-methoxycarbonylphenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 17065098
ethyl 2-[(2-methoxybenzoyl)amino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate
CID 28693934

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[3-[(2-fluorobenzoyl)amino]phenyl]sulfanylacetyl]amino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-[3-[(2-fluorobenzoyl)amino]phenyl]sulfanylacetyl]amino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate (CID 18910090) is ethyl 2-[[2-[3-[(2-fluorobenzoyl)amino]phenyl]sulfanylacetyl]amino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[3-[(2-fluorobenzoyl)amino]phenyl]sulfanylacetyl]amino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-[3-[(2-fluorobenzoyl)amino]phenyl]sulfanylacetyl]amino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CSc2cccc(NC(=O)c3ccccc3F)c2)sc(C(=O)Nc2ccccc2)c1C.
What is the InChIKey of ethyl 2-[[2-[3-[(2-fluorobenzoyl)amino]phenyl]sulfanylacetyl]amino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate?
The InChIKey is OVFIIIFJKQEKQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26FN3O5S2/c1-3-39-30(38)25-18(2)26(28(37)32-19-10-5-4-6-11-19)41-29(25)34-24(35)17-40-21-13-9-12-20(16-21)33-27(36)22-14-7-8-15-23(22)31/h4-16H,3,17H2,1-2H3,(H,32,37)(H,33,36)(H,34,35).
What are the key properties of ethyl 2-[[2-[3-[(2-fluorobenzoyl)amino]phenyl]sulfanylacetyl]amino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate?
ethyl 2-[[2-[3-[(2-fluorobenzoyl)amino]phenyl]sulfanylacetyl]amino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate has a molecular weight of 591.69 g/mol, XLogP of 6.61, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[3-[(2-fluorobenzoyl)amino]phenyl]sulfanylacetyl]amino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate is sourced from PubChem (CID 18910090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).