propan-2-yl (6S)-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C20H23NO4S — CID 998286

About propan-2-yl (6S)-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

propan-2-yl (6S)-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 998286) has the molecular formula C20H23NO4S and a molecular weight of 373.47 g/mol. Its IUPAC name is propan-2-yl (6S)-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl (6S)-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 998286
• Molecular Formula: C20H23NO4S
• Molecular Weight: 373.47 g/mol
• Exact Mass: 373.13
• IUPAC Name: propan-2-yl (6S)-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CC(C)OC(=O)c1c(NC(=O)/C=C/c2ccco2)sc2c1CC[C@H](C)C2
• InChI: InChI=1S/C20H23NO4S/c1-12(2)25-20(23)18-15-8-6-13(3)11-16(15)26-19(18)21-17(22)9-7-14-5-4-10-24-14/h4-5,7,9-10,12-13H,6,8,11H2,1-3H3,(H,21,22)/b9-7+/t13-/m0/s1
• InChIKey: QWTHDOFHJOUJCY-XOVSCCBYSA-N
• XLogP: 4.68
• TPSA: 68.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	373.47
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (6S)-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of propan-2-yl (6S)-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 998286) is propan-2-yl (6S)-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

What is the SMILES notation for propan-2-yl (6S)-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The canonical SMILES for propan-2-yl (6S)-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CC(C)OC(=O)c1c(NC(=O)/C=C/c2ccco2)sc2c1CC[C@H](C)C2.

What is the InChIKey of propan-2-yl (6S)-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is QWTHDOFHJOUJCY-XOVSCCBYSA-N. The full InChI is InChI=1S/C20H23NO4S/c1-12(2)25-20(23)18-15-8-6-13(3)11-16(15)26-19(18)21-17(22)9-7-14-5-4-10-24-14/h4-5,7,9-10,12-13H,6,8,11H2,1-3H3,(H,21,22)/b9-7+/t13-/m0/s1.

What are the key properties of propan-2-yl (6S)-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

propan-2-yl (6S)-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 373.47 g/mol, XLogP of 4.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (6S)-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 998286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).