3-[7-[(4-methoxyphenyl)carbamothioylamino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-(thiophen-2-ylmethyl)propanamide

C23H29N5O3S2 — CID 74508841

About 3-[7-[(4-methoxyphenyl)carbamothioylamino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-(thiophen-2-ylmethyl)propanamide

3-[7-[(4-methoxyphenyl)carbamothioylamino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-(thiophen-2-ylmethyl)propanamide (PubChem CID 74508841) has the molecular formula C23H29N5O3S2 and a molecular weight of 487.65 g/mol. Its IUPAC name is 3-[7-[(4-methoxyphenyl)carbamothioylamino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-(thiophen-2-ylmethyl)propanamide.

Molecular Properties

• Compound Name: 3-[7-[(4-methoxyphenyl)carbamothioylamino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-(thiophen-2-ylmethyl)propanamide
• PubChem CID: 74508841
• Molecular Formula: C23H29N5O3S2
• Molecular Weight: 487.65 g/mol
• Exact Mass: 487.17
• IUPAC Name: 3-[7-[(4-methoxyphenyl)carbamothioylamino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-(thiophen-2-ylmethyl)propanamide
• SMILES: COc1ccc(NC(=S)NC2CC3C(=O)NCC(CCC(=O)NCc4cccs4)N3C2)cc1
• InChI: InChI=1S/C23H29N5O3S2/c1-31-18-7-4-15(5-8-18)26-23(32)27-16-11-20-22(30)25-12-17(28(20)14-16)6-9-21(29)24-13-19-3-2-10-33-19/h2-5,7-8,10,16-17,20H,6,9,11-14H2,1H3,(H,24,29)(H,25,30)(H2,26,27,32)
• InChIKey: QCNNMTMHOUZJIA-UHFFFAOYSA-N
• XLogP: 2.08
• TPSA: 94.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.65
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[7-[(4-methoxyphenyl)carbamothioylamino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-(thiophen-2-ylmethyl)propanamide?

The IUPAC name of 3-[7-[(4-methoxyphenyl)carbamothioylamino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-(thiophen-2-ylmethyl)propanamide (CID 74508841) is 3-[7-[(4-methoxyphenyl)carbamothioylamino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-(thiophen-2-ylmethyl)propanamide.

What is the SMILES notation for 3-[7-[(4-methoxyphenyl)carbamothioylamino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-(thiophen-2-ylmethyl)propanamide?

The canonical SMILES for 3-[7-[(4-methoxyphenyl)carbamothioylamino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-(thiophen-2-ylmethyl)propanamide is COc1ccc(NC(=S)NC2CC3C(=O)NCC(CCC(=O)NCc4cccs4)N3C2)cc1.

What is the InChIKey of 3-[7-[(4-methoxyphenyl)carbamothioylamino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-(thiophen-2-ylmethyl)propanamide?

The InChIKey is QCNNMTMHOUZJIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O3S2/c1-31-18-7-4-15(5-8-18)26-23(32)27-16-11-20-22(30)25-12-17(28(20)14-16)6-9-21(29)24-13-19-3-2-10-33-19/h2-5,7-8,10,16-17,20H,6,9,11-14H2,1H3,(H,24,29)(H,25,30)(H2,26,27,32).

What are the key properties of 3-[7-[(4-methoxyphenyl)carbamothioylamino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-(thiophen-2-ylmethyl)propanamide?

3-[7-[(4-methoxyphenyl)carbamothioylamino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-(thiophen-2-ylmethyl)propanamide has a molecular weight of 487.65 g/mol, XLogP of 2.08, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[(4-methoxyphenyl)carbamothioylamino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-(thiophen-2-ylmethyl)propanamide is sourced from PubChem (CID 74508841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).