N-cyclopentylprop-2-enamide;3-methyl-5-oxo-N-[4-(prop-2-enoylamino)oxolan-3-yl]-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxamide;(3R)-3-methyl-5-oxo-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxamide

C41H48N8O7S2 — CID 144715039

About N-cyclopentylprop-2-enamide;3-methyl-5-oxo-N-[4-(prop-2-enoylamino)oxolan-3-yl]-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxamide;(3R)-3-methyl-5-oxo-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxamide

N-cyclopentylprop-2-enamide;3-methyl-5-oxo-N-[4-(prop-2-enoylamino)oxolan-3-yl]-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxamide;(3R)-3-methyl-5-oxo-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxamide (PubChem CID 144715039) has the molecular formula C41H48N8O7S2 and a molecular weight of 829.02 g/mol. Its IUPAC name is N-cyclopentylprop-2-enamide;3-methyl-5-oxo-N-[4-(prop-2-enoylamino)oxolan-3-yl]-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxamide;(3R)-3-methyl-5-oxo-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxamide.

Molecular Properties

• Compound Name: N-cyclopentylprop-2-enamide;3-methyl-5-oxo-N-[4-(prop-2-enoylamino)oxolan-3-yl]-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxamide;(3R)-3-methyl-5-oxo-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxamide
• PubChem CID: 144715039
• Molecular Formula: C41H48N8O7S2
• Molecular Weight: 829.02 g/mol
• Exact Mass: 828.31
• IUPAC Name: N-cyclopentylprop-2-enamide;3-methyl-5-oxo-N-[4-(prop-2-enoylamino)oxolan-3-yl]-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxamide;(3R)-3-methyl-5-oxo-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxamide
• SMILES: C=CC(=O)NC1CCCC1.C=CC(=O)NC1COCC1NC(=O)c1ccc2sc3c(c2c1)NCC(C)NC3=O.C[C@@H]1CNc2c(sc3ccc(C(N)=O)cc23)C(=O)N1
• InChI: InChI=1S/C20H22N4O4S.C13H13N3O2S.C8H13NO/c1-3-16(25)23-13-8-28-9-14(13)24-19(26)11-4-5-15-12(6-11)17-18(29-15)20(27)22-10(2)7-21-17;1-6-5-15-10-8-4-7(12(14)17)2-3-9(8)19-11(10)13(18)16-6;1-2-8(10)9-7-5-3-4-6-7/h3-6,10,13-14,21H,1,7-9H2,2H3,(H,22,27)(H,23,25)(H,24,26);2-4,6,15H,5H2,1H3,(H2,14,17)(H,16,18);2,7H,1,3-6H2,(H,9,10)/t;6-;/m.1./s1
• InChIKey: VWIXMYKVDPKYTC-KDKNQRMFSA-N
• XLogP: 4.02
• TPSA: 221.88 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	829.02
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-cyclopentylprop-2-enamide;3-methyl-5-oxo-N-[4-(prop-2-enoylamino)oxolan-3-yl]-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxamide;(3R)-3-methyl-5-oxo-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxamide?

The IUPAC name of N-cyclopentylprop-2-enamide;3-methyl-5-oxo-N-[4-(prop-2-enoylamino)oxolan-3-yl]-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxamide;(3R)-3-methyl-5-oxo-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxamide (CID 144715039) is N-cyclopentylprop-2-enamide;3-methyl-5-oxo-N-[4-(prop-2-enoylamino)oxolan-3-yl]-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxamide;(3R)-3-methyl-5-oxo-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxamide.

What is the SMILES notation for N-cyclopentylprop-2-enamide;3-methyl-5-oxo-N-[4-(prop-2-enoylamino)oxolan-3-yl]-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxamide;(3R)-3-methyl-5-oxo-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxamide?

The canonical SMILES for N-cyclopentylprop-2-enamide;3-methyl-5-oxo-N-[4-(prop-2-enoylamino)oxolan-3-yl]-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxamide;(3R)-3-methyl-5-oxo-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxamide is C=CC(=O)NC1CCCC1.C=CC(=O)NC1COCC1NC(=O)c1ccc2sc3c(c2c1)NCC(C)NC3=O.C[C@@H]1CNc2c(sc3ccc(C(N)=O)cc23)C(=O)N1.

What is the InChIKey of N-cyclopentylprop-2-enamide;3-methyl-5-oxo-N-[4-(prop-2-enoylamino)oxolan-3-yl]-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxamide;(3R)-3-methyl-5-oxo-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxamide?

The InChIKey is VWIXMYKVDPKYTC-KDKNQRMFSA-N. The full InChI is InChI=1S/C20H22N4O4S.C13H13N3O2S.C8H13NO/c1-3-16(25)23-13-8-28-9-14(13)24-19(26)11-4-5-15-12(6-11)17-18(29-15)20(27)22-10(2)7-21-17;1-6-5-15-10-8-4-7(12(14)17)2-3-9(8)19-11(10)13(18)16-6;1-2-8(10)9-7-5-3-4-6-7/h3-6,10,13-14,21H,1,7-9H2,2H3,(H,22,27)(H,23,25)(H,24,26);2-4,6,15H,5H2,1H3,(H2,14,17)(H,16,18);2,7H,1,3-6H2,(H,9,10)/t;6-;/m.1./s1.

What are the key properties of N-cyclopentylprop-2-enamide;3-methyl-5-oxo-N-[4-(prop-2-enoylamino)oxolan-3-yl]-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxamide;(3R)-3-methyl-5-oxo-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxamide?

N-cyclopentylprop-2-enamide;3-methyl-5-oxo-N-[4-(prop-2-enoylamino)oxolan-3-yl]-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxamide;(3R)-3-methyl-5-oxo-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxamide has a molecular weight of 829.02 g/mol, XLogP of 4.02, 7 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopentylprop-2-enamide;3-methyl-5-oxo-N-[4-(prop-2-enoylamino)oxolan-3-yl]-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxamide;(3R)-3-methyl-5-oxo-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxamide is sourced from PubChem (CID 144715039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).