propan-2-yl 2-[(5-ethylthiophene-3-carbonyl)amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C25H27NO3S2 — CID 4177221

About propan-2-yl 2-[(5-ethylthiophene-3-carbonyl)amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

propan-2-yl 2-[(5-ethylthiophene-3-carbonyl)amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 4177221) has the molecular formula C25H27NO3S2 and a molecular weight of 453.63 g/mol. Its IUPAC name is propan-2-yl 2-[(5-ethylthiophene-3-carbonyl)amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 2-[(5-ethylthiophene-3-carbonyl)amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 4177221
• Molecular Formula: C25H27NO3S2
• Molecular Weight: 453.63 g/mol
• Exact Mass: 453.14
• IUPAC Name: propan-2-yl 2-[(5-ethylthiophene-3-carbonyl)amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CCc1cc(C(=O)Nc2sc3c(c2C(=O)OC(C)C)CCC(c2ccccc2)C3)cs1
• InChI: InChI=1S/C25H27NO3S2/c1-4-19-12-18(14-30-19)23(27)26-24-22(25(28)29-15(2)3)20-11-10-17(13-21(20)31-24)16-8-6-5-7-9-16/h5-9,12,14-15,17H,4,10-11,13H2,1-3H3,(H,26,27)
• InChIKey: BPEQYFWSSODNAJ-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 55.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.63
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[(5-ethylthiophene-3-carbonyl)amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of propan-2-yl 2-[(5-ethylthiophene-3-carbonyl)amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 4177221) is propan-2-yl 2-[(5-ethylthiophene-3-carbonyl)amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

What is the SMILES notation for propan-2-yl 2-[(5-ethylthiophene-3-carbonyl)amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The canonical SMILES for propan-2-yl 2-[(5-ethylthiophene-3-carbonyl)amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCc1cc(C(=O)Nc2sc3c(c2C(=O)OC(C)C)CCC(c2ccccc2)C3)cs1.

What is the InChIKey of propan-2-yl 2-[(5-ethylthiophene-3-carbonyl)amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is BPEQYFWSSODNAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO3S2/c1-4-19-12-18(14-30-19)23(27)26-24-22(25(28)29-15(2)3)20-11-10-17(13-21(20)31-24)16-8-6-5-7-9-16/h5-9,12,14-15,17H,4,10-11,13H2,1-3H3,(H,26,27).

What are the key properties of propan-2-yl 2-[(5-ethylthiophene-3-carbonyl)amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

propan-2-yl 2-[(5-ethylthiophene-3-carbonyl)amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 453.63 g/mol, XLogP of 6.46, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[(5-ethylthiophene-3-carbonyl)amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 4177221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).