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

C29H27N9O5S2 — CID 178138358

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

tert-butyl N-[2-[[[(6S)-4-oxo-3-[(5-phenyl-1,3,4-thiadiazole-2-carbonyl)amino]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carbonyl]amino]methyl]thieno[2,3-d]pyridazin-4-yl]carbamate (PubChem CID 178138358) has the molecular formula C29H27N9O5S2 and a molecular weight of 645.73 g/mol. Its IUPAC name is tert-butyl N-[2-[[[(6S)-4-oxo-3-[(5-phenyl-1,3,4-thiadiazole-2-carbonyl)amino]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carbonyl]amino]methyl]thieno[2,3-d]pyridazin-4-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[[(6S)-4-oxo-3-[(5-phenyl-1,3,4-thiadiazole-2-carbonyl)amino]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carbonyl]amino]methyl]thieno[2,3-d]pyridazin-4-yl]carbamate
• PubChem CID: 178138358
• Molecular Formula: C29H27N9O5S2
• Molecular Weight: 645.73 g/mol
• Exact Mass: 645.16
• IUPAC Name: tert-butyl N-[2-[[[(6S)-4-oxo-3-[(5-phenyl-1,3,4-thiadiazole-2-carbonyl)amino]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carbonyl]amino]methyl]thieno[2,3-d]pyridazin-4-yl]carbamate
• SMILES: CC(C)(C)OC(=O)Nc1nncc2sc(CNC(=O)[C@@H]3CCc4ncc(NC(=O)c5nnc(-c6ccccc6)s5)c(=O)n43)cc12
• InChI: InChI=1S/C29H27N9O5S2/c1-29(2,3)43-28(42)34-22-17-11-16(44-20(17)14-32-35-22)12-31-23(39)19-9-10-21-30-13-18(27(41)38(19)21)33-24(40)26-37-36-25(45-26)15-7-5-4-6-8-15/h4-8,11,13-14,19H,9-10,12H2,1-3H3,(H,31,39)(H,33,40)(H,34,35,42)/t19-/m0/s1
• InChIKey: WFFOUOXKIOKMDM-IBGZPJMESA-N
• XLogP: 4.17
• TPSA: 182.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.73
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[2-[[[(6S)-4-oxo-3-[(5-phenyl-1,3,4-thiadiazole-2-carbonyl)amino]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carbonyl]amino]methyl]thieno[2,3-d]pyridazin-4-yl]carbamate (CID 178138358) is tert-butyl N-[2-[[[(6S)-4-oxo-3-[(5-phenyl-1,3,4-thiadiazole-2-carbonyl)amino]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carbonyl]amino]methyl]thieno[2,3-d]pyridazin-4-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[2-[[[(6S)-4-oxo-3-[(5-phenyl-1,3,4-thiadiazole-2-carbonyl)amino]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carbonyl]amino]methyl]thieno[2,3-d]pyridazin-4-yl]carbamate is CC(C)(C)OC(=O)Nc1nncc2sc(CNC(=O)[C@@H]3CCc4ncc(NC(=O)c5nnc(-c6ccccc6)s5)c(=O)n43)cc12.

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

The InChIKey is WFFOUOXKIOKMDM-IBGZPJMESA-N. The full InChI is InChI=1S/C29H27N9O5S2/c1-29(2,3)43-28(42)34-22-17-11-16(44-20(17)14-32-35-22)12-31-23(39)19-9-10-21-30-13-18(27(41)38(19)21)33-24(40)26-37-36-25(45-26)15-7-5-4-6-8-15/h4-8,11,13-14,19H,9-10,12H2,1-3H3,(H,31,39)(H,33,40)(H,34,35,42)/t19-/m0/s1.

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

tert-butyl N-[2-[[[(6S)-4-oxo-3-[(5-phenyl-1,3,4-thiadiazole-2-carbonyl)amino]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carbonyl]amino]methyl]thieno[2,3-d]pyridazin-4-yl]carbamate has a molecular weight of 645.73 g/mol, XLogP of 4.17, 7 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[[(6S)-4-oxo-3-[(5-phenyl-1,3,4-thiadiazole-2-carbonyl)amino]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carbonyl]amino]methyl]thieno[2,3-d]pyridazin-4-yl]carbamate is sourced from PubChem (CID 178138358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).