N-[(6-aminothieno[3,2-c]pyridin-2-yl)methyl]-3-(methylamino)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide;2-[(Z)-1-phenylpent-1-enyl]sulfanylprop-2-enal

C31H34N6O3S2 — CID 178139065

About N-[(6-aminothieno[3,2-c]pyridin-2-yl)methyl]-3-(methylamino)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide;2-[(Z)-1-phenylpent-1-enyl]sulfanylprop-2-enal

N-[(6-aminothieno[3,2-c]pyridin-2-yl)methyl]-3-(methylamino)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide;2-[(Z)-1-phenylpent-1-enyl]sulfanylprop-2-enal (PubChem CID 178139065) has the molecular formula C31H34N6O3S2 and a molecular weight of 602.79 g/mol. Its IUPAC name is N-[(6-aminothieno[3,2-c]pyridin-2-yl)methyl]-3-(methylamino)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide;2-[(Z)-1-phenylpent-1-enyl]sulfanylprop-2-enal.

Molecular Properties

• Compound Name: N-[(6-aminothieno[3,2-c]pyridin-2-yl)methyl]-3-(methylamino)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide;2-[(Z)-1-phenylpent-1-enyl]sulfanylprop-2-enal
• PubChem CID: 178139065
• Molecular Formula: C31H34N6O3S2
• Molecular Weight: 602.79 g/mol
• Exact Mass: 602.21
• IUPAC Name: N-[(6-aminothieno[3,2-c]pyridin-2-yl)methyl]-3-(methylamino)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide;2-[(Z)-1-phenylpent-1-enyl]sulfanylprop-2-enal
• SMILES: C=C(C=O)S/C(=C\CCC)c1ccccc1.CNc1cnc2n(c1=O)C(C(=O)NCc1cc3cnc(N)cc3s1)CC2
• InChI: InChI=1S/C17H18N6O2S.C14H16OS/c1-19-11-8-21-15-3-2-12(23(15)17(11)25)16(24)22-7-10-4-9-6-20-14(18)5-13(9)26-10;1-3-4-10-14(16-12(2)11-15)13-8-6-5-7-9-13/h4-6,8,12,19H,2-3,7H2,1H3,(H2,18,20)(H,22,24);5-11H,2-4H2,1H3/b;14-10-
• InChIKey: SEZJBUUMCSPIJE-KVIVADCXSA-N
• XLogP: 5.55
• TPSA: 132.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.79
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(6-aminothieno[3,2-c]pyridin-2-yl)methyl]-3-(methylamino)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide;2-[(Z)-1-phenylpent-1-enyl]sulfanylprop-2-enal?

The IUPAC name of N-[(6-aminothieno[3,2-c]pyridin-2-yl)methyl]-3-(methylamino)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide;2-[(Z)-1-phenylpent-1-enyl]sulfanylprop-2-enal (CID 178139065) is N-[(6-aminothieno[3,2-c]pyridin-2-yl)methyl]-3-(methylamino)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide;2-[(Z)-1-phenylpent-1-enyl]sulfanylprop-2-enal.

What is the SMILES notation for N-[(6-aminothieno[3,2-c]pyridin-2-yl)methyl]-3-(methylamino)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide;2-[(Z)-1-phenylpent-1-enyl]sulfanylprop-2-enal?

The canonical SMILES for N-[(6-aminothieno[3,2-c]pyridin-2-yl)methyl]-3-(methylamino)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide;2-[(Z)-1-phenylpent-1-enyl]sulfanylprop-2-enal is C=C(C=O)S/C(=C\CCC)c1ccccc1.CNc1cnc2n(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-(methylamino)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide;2-[(Z)-1-phenylpent-1-enyl]sulfanylprop-2-enal?

The InChIKey is SEZJBUUMCSPIJE-KVIVADCXSA-N. The full InChI is InChI=1S/C17H18N6O2S.C14H16OS/c1-19-11-8-21-15-3-2-12(23(15)17(11)25)16(24)22-7-10-4-9-6-20-14(18)5-13(9)26-10;1-3-4-10-14(16-12(2)11-15)13-8-6-5-7-9-13/h4-6,8,12,19H,2-3,7H2,1H3,(H2,18,20)(H,22,24);5-11H,2-4H2,1H3/b;14-10-.

What are the key properties of N-[(6-aminothieno[3,2-c]pyridin-2-yl)methyl]-3-(methylamino)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide;2-[(Z)-1-phenylpent-1-enyl]sulfanylprop-2-enal?

N-[(6-aminothieno[3,2-c]pyridin-2-yl)methyl]-3-(methylamino)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide;2-[(Z)-1-phenylpent-1-enyl]sulfanylprop-2-enal has a molecular weight of 602.79 g/mol, XLogP of 5.55, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(6-aminothieno[3,2-c]pyridin-2-yl)methyl]-3-(methylamino)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide;2-[(Z)-1-phenylpent-1-enyl]sulfanylprop-2-enal is sourced from PubChem (CID 178139065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).