tert-butyl N-[2-[[[(6S)-3-[(5-benzyl-1,3,4-thiadiazole-2-carbonyl)amino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carbonyl]amino]methyl]thieno[3,2-c]pyridin-6-yl]carbamate

C31H30N8O5S2 — CID 178137653

About tert-butyl N-[2-[[[(6S)-3-[(5-benzyl-1,3,4-thiadiazole-2-carbonyl)amino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carbonyl]amino]methyl]thieno[3,2-c]pyridin-6-yl]carbamate

tert-butyl N-[2-[[[(6S)-3-[(5-benzyl-1,3,4-thiadiazole-2-carbonyl)amino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carbonyl]amino]methyl]thieno[3,2-c]pyridin-6-yl]carbamate (PubChem CID 178137653) has the molecular formula C31H30N8O5S2 and a molecular weight of 658.77 g/mol. Its IUPAC name is tert-butyl N-[2-[[[(6S)-3-[(5-benzyl-1,3,4-thiadiazole-2-carbonyl)amino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carbonyl]amino]methyl]thieno[3,2-c]pyridin-6-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[[(6S)-3-[(5-benzyl-1,3,4-thiadiazole-2-carbonyl)amino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carbonyl]amino]methyl]thieno[3,2-c]pyridin-6-yl]carbamate
• PubChem CID: 178137653
• Molecular Formula: C31H30N8O5S2
• Molecular Weight: 658.77 g/mol
• Exact Mass: 658.18
• IUPAC Name: tert-butyl N-[2-[[[(6S)-3-[(5-benzyl-1,3,4-thiadiazole-2-carbonyl)amino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carbonyl]amino]methyl]thieno[3,2-c]pyridin-6-yl]carbamate
• SMILES: CC(C)(C)OC(=O)Nc1cc2sc(CNC(=O)[C@@H]3CCc4ncc(NC(=O)c5nnc(Cc6ccccc6)s5)c(=O)n43)cc2cn1
• InChI: InChI=1S/C31H30N8O5S2/c1-31(2,3)44-30(43)36-23-13-22-18(14-32-23)12-19(45-22)15-34-26(40)21-9-10-24-33-16-20(29(42)39(21)24)35-27(41)28-38-37-25(46-28)11-17-7-5-4-6-8-17/h4-8,12-14,16,21H,9-11,15H2,1-3H3,(H,34,40)(H,35,41)(H,32,36,43)/t21-/m0/s1
• InChIKey: OIGNTMIIRGPSNO-NRFANRHFSA-N
• XLogP: 4.70
• TPSA: 170.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.77
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[[(6S)-3-[(5-benzyl-1,3,4-thiadiazole-2-carbonyl)amino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carbonyl]amino]methyl]thieno[3,2-c]pyridin-6-yl]carbamate?

The IUPAC name of tert-butyl N-[2-[[[(6S)-3-[(5-benzyl-1,3,4-thiadiazole-2-carbonyl)amino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carbonyl]amino]methyl]thieno[3,2-c]pyridin-6-yl]carbamate (CID 178137653) is tert-butyl N-[2-[[[(6S)-3-[(5-benzyl-1,3,4-thiadiazole-2-carbonyl)amino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carbonyl]amino]methyl]thieno[3,2-c]pyridin-6-yl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[[[(6S)-3-[(5-benzyl-1,3,4-thiadiazole-2-carbonyl)amino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carbonyl]amino]methyl]thieno[3,2-c]pyridin-6-yl]carbamate?

The canonical SMILES for tert-butyl N-[2-[[[(6S)-3-[(5-benzyl-1,3,4-thiadiazole-2-carbonyl)amino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carbonyl]amino]methyl]thieno[3,2-c]pyridin-6-yl]carbamate is CC(C)(C)OC(=O)Nc1cc2sc(CNC(=O)[C@@H]3CCc4ncc(NC(=O)c5nnc(Cc6ccccc6)s5)c(=O)n43)cc2cn1.

What is the InChIKey of tert-butyl N-[2-[[[(6S)-3-[(5-benzyl-1,3,4-thiadiazole-2-carbonyl)amino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carbonyl]amino]methyl]thieno[3,2-c]pyridin-6-yl]carbamate?

The InChIKey is OIGNTMIIRGPSNO-NRFANRHFSA-N. The full InChI is InChI=1S/C31H30N8O5S2/c1-31(2,3)44-30(43)36-23-13-22-18(14-32-23)12-19(45-22)15-34-26(40)21-9-10-24-33-16-20(29(42)39(21)24)35-27(41)28-38-37-25(46-28)11-17-7-5-4-6-8-17/h4-8,12-14,16,21H,9-11,15H2,1-3H3,(H,34,40)(H,35,41)(H,32,36,43)/t21-/m0/s1.

What are the key properties of tert-butyl N-[2-[[[(6S)-3-[(5-benzyl-1,3,4-thiadiazole-2-carbonyl)amino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carbonyl]amino]methyl]thieno[3,2-c]pyridin-6-yl]carbamate?

tert-butyl N-[2-[[[(6S)-3-[(5-benzyl-1,3,4-thiadiazole-2-carbonyl)amino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carbonyl]amino]methyl]thieno[3,2-c]pyridin-6-yl]carbamate has a molecular weight of 658.77 g/mol, XLogP of 4.70, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[[(6S)-3-[(5-benzyl-1,3,4-thiadiazole-2-carbonyl)amino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carbonyl]amino]methyl]thieno[3,2-c]pyridin-6-yl]carbamate is sourced from PubChem (CID 178137653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).