ethyl 2-[[2-anilino-4-(4-methylphenyl)-1,3-thiazole-5-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C28H27N3O3S2 — CID 118729970

IUPACethyl 2-[[2-anilino-4-(4-methylphenyl)-1,3-thiazole-5-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2sc(Nc3ccccc3)nc2-c2ccc(C)cc2)sc2c1CCCC2
InChIInChI=1S/C28H27N3O3S2/c1-3-34-27(33)22-20-11-7-8-12-21(20)35-26(22)31-25(32)24-23(18-15-13-17(2)14-16-18)30-28(36-24)29-19-9-5-4-6-10-19/h4-6,9-10,13-16H,3,7-8,11-12H2,1-2H3,(H,29,30)(H,31,32)
InChIKeyDRBVIQVDWIPGLR-UHFFFAOYSA-N
MW517.68 g/mol
LogP7.23
Rot. Bonds7

About ethyl 2-[[2-anilino-4-(4-methylphenyl)-1,3-thiazole-5-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[[2-anilino-4-(4-methylphenyl)-1,3-thiazole-5-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 118729970) has the molecular formula C28H27N3O3S2 and a molecular weight of 517.68 g/mol. Its IUPAC name is ethyl 2-[[2-anilino-4-(4-methylphenyl)-1,3-thiazole-5-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-anilino-4-(4-methylphenyl)-1,3-thiazole-5-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID118729970
Molecular FormulaC28H27N3O3S2
Molecular Weight517.68 g/mol
Exact Mass517.15
IUPAC Nameethyl 2-[[2-anilino-4-(4-methylphenyl)-1,3-thiazole-5-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2sc(Nc3ccccc3)nc2-c2ccc(C)cc2)sc2c1CCCC2
InChIInChI=1S/C28H27N3O3S2/c1-3-34-27(33)22-20-11-7-8-12-21(20)35-26(22)31-25(32)24-23(18-15-13-17(2)14-16-18)30-28(36-24)29-19-9-5-4-6-10-19/h4-6,9-10,13-16H,3,7-8,11-12H2,1-2H3,(H,29,30)(H,31,32)
InChIKeyDRBVIQVDWIPGLR-UHFFFAOYSA-N
XLogP7.23
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.68
LogP ≤ 57.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-anilino-4-(4-methylphenyl)-1,3-thiazole-5-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-anilino-4-(4-methylphenyl)-1,3-thiazole-5-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 118729970) is ethyl 2-[[2-anilino-4-(4-methylphenyl)-1,3-thiazole-5-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-anilino-4-(4-methylphenyl)-1,3-thiazole-5-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-anilino-4-(4-methylphenyl)-1,3-thiazole-5-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2sc(Nc3ccccc3)nc2-c2ccc(C)cc2)sc2c1CCCC2.
What is the InChIKey of ethyl 2-[[2-anilino-4-(4-methylphenyl)-1,3-thiazole-5-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is DRBVIQVDWIPGLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O3S2/c1-3-34-27(33)22-20-11-7-8-12-21(20)35-26(22)31-25(32)24-23(18-15-13-17(2)14-16-18)30-28(36-24)29-19-9-5-4-6-10-19/h4-6,9-10,13-16H,3,7-8,11-12H2,1-2H3,(H,29,30)(H,31,32).
What are the key properties of ethyl 2-[[2-anilino-4-(4-methylphenyl)-1,3-thiazole-5-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[[2-anilino-4-(4-methylphenyl)-1,3-thiazole-5-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 517.68 g/mol, XLogP of 7.23, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-anilino-4-(4-methylphenyl)-1,3-thiazole-5-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 118729970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).