(3R)-3-methyl-5-oxo-N-[2-(2-oxobut-3-enyl)-5-piperidin-1-ylthiophen-3-yl]-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxamide

C26H28N4O3S2 — CID 118603824

About (3R)-3-methyl-5-oxo-N-[2-(2-oxobut-3-enyl)-5-piperidin-1-ylthiophen-3-yl]-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxamide

(3R)-3-methyl-5-oxo-N-[2-(2-oxobut-3-enyl)-5-piperidin-1-ylthiophen-3-yl]-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxamide (PubChem CID 118603824) has the molecular formula C26H28N4O3S2 and a molecular weight of 508.67 g/mol. Its IUPAC name is (3R)-3-methyl-5-oxo-N-[2-(2-oxobut-3-enyl)-5-piperidin-1-ylthiophen-3-yl]-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxamide.

Molecular Properties

• Compound Name: (3R)-3-methyl-5-oxo-N-[2-(2-oxobut-3-enyl)-5-piperidin-1-ylthiophen-3-yl]-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxamide
• PubChem CID: 118603824
• Molecular Formula: C26H28N4O3S2
• Molecular Weight: 508.67 g/mol
• Exact Mass: 508.16
• IUPAC Name: (3R)-3-methyl-5-oxo-N-[2-(2-oxobut-3-enyl)-5-piperidin-1-ylthiophen-3-yl]-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxamide
• SMILES: C=CC(=O)Cc1sc(N2CCCCC2)cc1NC(=O)c1ccc2sc3c(c2c1)NC[C@@H](C)NC3=O
• InChI: InChI=1S/C26H28N4O3S2/c1-3-17(31)12-21-19(13-22(34-21)30-9-5-4-6-10-30)29-25(32)16-7-8-20-18(11-16)23-24(35-20)26(33)28-15(2)14-27-23/h3,7-8,11,13,15,27H,1,4-6,9-10,12,14H2,2H3,(H,28,33)(H,29,32)/t15-/m1/s1
• InChIKey: NTTHZOIKXNYCMW-OAHLLOKOSA-N
• XLogP: 5.05
• TPSA: 90.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.67
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-3-methyl-5-oxo-N-[2-(2-oxobut-3-enyl)-5-piperidin-1-ylthiophen-3-yl]-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxamide?

The IUPAC name of (3R)-3-methyl-5-oxo-N-[2-(2-oxobut-3-enyl)-5-piperidin-1-ylthiophen-3-yl]-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxamide (CID 118603824) is (3R)-3-methyl-5-oxo-N-[2-(2-oxobut-3-enyl)-5-piperidin-1-ylthiophen-3-yl]-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxamide.

What is the SMILES notation for (3R)-3-methyl-5-oxo-N-[2-(2-oxobut-3-enyl)-5-piperidin-1-ylthiophen-3-yl]-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxamide?

The canonical SMILES for (3R)-3-methyl-5-oxo-N-[2-(2-oxobut-3-enyl)-5-piperidin-1-ylthiophen-3-yl]-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxamide is C=CC(=O)Cc1sc(N2CCCCC2)cc1NC(=O)c1ccc2sc3c(c2c1)NC[C@@H](C)NC3=O.

What is the InChIKey of (3R)-3-methyl-5-oxo-N-[2-(2-oxobut-3-enyl)-5-piperidin-1-ylthiophen-3-yl]-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxamide?

The InChIKey is NTTHZOIKXNYCMW-OAHLLOKOSA-N. The full InChI is InChI=1S/C26H28N4O3S2/c1-3-17(31)12-21-19(13-22(34-21)30-9-5-4-6-10-30)29-25(32)16-7-8-20-18(11-16)23-24(35-20)26(33)28-15(2)14-27-23/h3,7-8,11,13,15,27H,1,4-6,9-10,12,14H2,2H3,(H,28,33)(H,29,32)/t15-/m1/s1.

What are the key properties of (3R)-3-methyl-5-oxo-N-[2-(2-oxobut-3-enyl)-5-piperidin-1-ylthiophen-3-yl]-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxamide?

(3R)-3-methyl-5-oxo-N-[2-(2-oxobut-3-enyl)-5-piperidin-1-ylthiophen-3-yl]-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxamide has a molecular weight of 508.67 g/mol, XLogP of 5.05, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-methyl-5-oxo-N-[2-(2-oxobut-3-enyl)-5-piperidin-1-ylthiophen-3-yl]-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxamide is sourced from PubChem (CID 118603824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).