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

C29H29N3O3S2 — CID 118729968

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

ethyl 2-[[2-(4-methylanilino)-4-(4-methylphenyl)-1,3-thiazole-5-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 118729968) has the molecular formula C29H29N3O3S2 and a molecular weight of 531.70 g/mol. Its IUPAC name is ethyl 2-[[2-(4-methylanilino)-4-(4-methylphenyl)-1,3-thiazole-5-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[2-(4-methylanilino)-4-(4-methylphenyl)-1,3-thiazole-5-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 118729968
• Molecular Formula: C29H29N3O3S2
• Molecular Weight: 531.70 g/mol
• Exact Mass: 531.17
• IUPAC Name: ethyl 2-[[2-(4-methylanilino)-4-(4-methylphenyl)-1,3-thiazole-5-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)c2sc(Nc3ccc(C)cc3)nc2-c2ccc(C)cc2)sc2c1CCCC2
• InChI: InChI=1S/C29H29N3O3S2/c1-4-35-28(34)23-21-7-5-6-8-22(21)36-27(23)32-26(33)25-24(19-13-9-17(2)10-14-19)31-29(37-25)30-20-15-11-18(3)12-16-20/h9-16H,4-8H2,1-3H3,(H,30,31)(H,32,33)
• InChIKey: AUUOKZGVLJVWKP-UHFFFAOYSA-N
• XLogP: 7.54
• TPSA: 80.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.70
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(4-methylanilino)-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-(4-methylanilino)-4-(4-methylphenyl)-1,3-thiazole-5-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 118729968) is ethyl 2-[[2-(4-methylanilino)-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-(4-methylanilino)-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-(4-methylanilino)-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(Nc3ccc(C)cc3)nc2-c2ccc(C)cc2)sc2c1CCCC2.

What is the InChIKey of ethyl 2-[[2-(4-methylanilino)-4-(4-methylphenyl)-1,3-thiazole-5-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is AUUOKZGVLJVWKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O3S2/c1-4-35-28(34)23-21-7-5-6-8-22(21)36-27(23)32-26(33)25-24(19-13-9-17(2)10-14-19)31-29(37-25)30-20-15-11-18(3)12-16-20/h9-16H,4-8H2,1-3H3,(H,30,31)(H,32,33).

What are the key properties of ethyl 2-[[2-(4-methylanilino)-4-(4-methylphenyl)-1,3-thiazole-5-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

ethyl 2-[[2-(4-methylanilino)-4-(4-methylphenyl)-1,3-thiazole-5-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 531.70 g/mol, XLogP of 7.54, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[2-(4-methylanilino)-4-(4-methylphenyl)-1,3-thiazole-5-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 118729968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).