N-[(6-aminothieno[3,2-c]pyridin-2-yl)methyl]-3-[3-[(Z)-1-(2-fluorophenyl)pent-1-enyl]sulfanylbut-3-en-2-ylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide

C31H33FN6O2S2 — CID 178137640

About N-[(6-aminothieno[3,2-c]pyridin-2-yl)methyl]-3-[3-[(Z)-1-(2-fluorophenyl)pent-1-enyl]sulfanylbut-3-en-2-ylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide

N-[(6-aminothieno[3,2-c]pyridin-2-yl)methyl]-3-[3-[(Z)-1-(2-fluorophenyl)pent-1-enyl]sulfanylbut-3-en-2-ylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide (PubChem CID 178137640) has the molecular formula C31H33FN6O2S2 and a molecular weight of 604.78 g/mol. Its IUPAC name is N-[(6-aminothieno[3,2-c]pyridin-2-yl)methyl]-3-[3-[(Z)-1-(2-fluorophenyl)pent-1-enyl]sulfanylbut-3-en-2-ylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: N-[(6-aminothieno[3,2-c]pyridin-2-yl)methyl]-3-[3-[(Z)-1-(2-fluorophenyl)pent-1-enyl]sulfanylbut-3-en-2-ylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide
• PubChem CID: 178137640
• Molecular Formula: C31H33FN6O2S2
• Molecular Weight: 604.78 g/mol
• Exact Mass: 604.21
• IUPAC Name: N-[(6-aminothieno[3,2-c]pyridin-2-yl)methyl]-3-[3-[(Z)-1-(2-fluorophenyl)pent-1-enyl]sulfanylbut-3-en-2-ylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide
• SMILES: C=C(S/C(=C\CCC)c1ccccc1F)C(C)Nc1cnc2n(c1=O)C(C(=O)NCc1cc3cnc(N)cc3s1)CC2
• InChI: InChI=1S/C31H33FN6O2S2/c1-4-5-10-26(22-8-6-7-9-23(22)32)41-19(3)18(2)37-24-17-35-29-12-11-25(38(29)31(24)40)30(39)36-16-21-13-20-15-34-28(33)14-27(20)42-21/h6-10,13-15,17-18,25,37H,3-5,11-12,16H2,1-2H3,(H2,33,34)(H,36,39)/b26-10-
• InChIKey: WQERRPMLAKCMIP-KALUYTGESA-N
• XLogP: 6.27
• TPSA: 114.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.78
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[(6-aminothieno[3,2-c]pyridin-2-yl)methyl]-3-[3-[(Z)-1-(2-fluorophenyl)pent-1-enyl]sulfanylbut-3-en-2-ylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide?

The IUPAC name of N-[(6-aminothieno[3,2-c]pyridin-2-yl)methyl]-3-[3-[(Z)-1-(2-fluorophenyl)pent-1-enyl]sulfanylbut-3-en-2-ylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide (CID 178137640) is N-[(6-aminothieno[3,2-c]pyridin-2-yl)methyl]-3-[3-[(Z)-1-(2-fluorophenyl)pent-1-enyl]sulfanylbut-3-en-2-ylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide.

What is the SMILES notation for N-[(6-aminothieno[3,2-c]pyridin-2-yl)methyl]-3-[3-[(Z)-1-(2-fluorophenyl)pent-1-enyl]sulfanylbut-3-en-2-ylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide?

The canonical SMILES for N-[(6-aminothieno[3,2-c]pyridin-2-yl)methyl]-3-[3-[(Z)-1-(2-fluorophenyl)pent-1-enyl]sulfanylbut-3-en-2-ylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide is C=C(S/C(=C\CCC)c1ccccc1F)C(C)Nc1cnc2n(c1=O)C(C(=O)NCc1cc3cnc(N)cc3s1)CC2.

What is the InChIKey of N-[(6-aminothieno[3,2-c]pyridin-2-yl)methyl]-3-[3-[(Z)-1-(2-fluorophenyl)pent-1-enyl]sulfanylbut-3-en-2-ylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide?

The InChIKey is WQERRPMLAKCMIP-KALUYTGESA-N. The full InChI is InChI=1S/C31H33FN6O2S2/c1-4-5-10-26(22-8-6-7-9-23(22)32)41-19(3)18(2)37-24-17-35-29-12-11-25(38(29)31(24)40)30(39)36-16-21-13-20-15-34-28(33)14-27(20)42-21/h6-10,13-15,17-18,25,37H,3-5,11-12,16H2,1-2H3,(H2,33,34)(H,36,39)/b26-10-.

What are the key properties of N-[(6-aminothieno[3,2-c]pyridin-2-yl)methyl]-3-[3-[(Z)-1-(2-fluorophenyl)pent-1-enyl]sulfanylbut-3-en-2-ylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide?

N-[(6-aminothieno[3,2-c]pyridin-2-yl)methyl]-3-[3-[(Z)-1-(2-fluorophenyl)pent-1-enyl]sulfanylbut-3-en-2-ylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide has a molecular weight of 604.78 g/mol, XLogP of 6.27, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(6-aminothieno[3,2-c]pyridin-2-yl)methyl]-3-[3-[(Z)-1-(2-fluorophenyl)pent-1-enyl]sulfanylbut-3-en-2-ylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 178137640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).