3-(furan-2-ylmethyl)-4-oxo-2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-N-(3-propan-2-yloxypropyl)quinazoline-7-carboxamide

C25H27N5O5S2 — CID 6616345

About 3-(furan-2-ylmethyl)-4-oxo-2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-N-(3-propan-2-yloxypropyl)quinazoline-7-carboxamide

3-(furan-2-ylmethyl)-4-oxo-2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-N-(3-propan-2-yloxypropyl)quinazoline-7-carboxamide (PubChem CID 6616345) has the molecular formula C25H27N5O5S2 and a molecular weight of 541.66 g/mol. Its IUPAC name is 3-(furan-2-ylmethyl)-4-oxo-2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-N-(3-propan-2-yloxypropyl)quinazoline-7-carboxamide.

Molecular Properties

• Compound Name: 3-(furan-2-ylmethyl)-4-oxo-2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-N-(3-propan-2-yloxypropyl)quinazoline-7-carboxamide
• PubChem CID: 6616345
• Molecular Formula: C25H27N5O5S2
• Molecular Weight: 541.66 g/mol
• Exact Mass: 541.15
• IUPAC Name: 3-(furan-2-ylmethyl)-4-oxo-2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-N-(3-propan-2-yloxypropyl)quinazoline-7-carboxamide
• SMILES: CC(C)OCCCNC(=O)c1ccc2c(=O)n(Cc3ccco3)c(SCC(=O)Nc3nccs3)nc2c1
• InChI: InChI=1S/C25H27N5O5S2/c1-16(2)34-11-4-8-26-22(32)17-6-7-19-20(13-17)28-25(30(23(19)33)14-18-5-3-10-35-18)37-15-21(31)29-24-27-9-12-36-24/h3,5-7,9-10,12-13,16H,4,8,11,14-15H2,1-2H3,(H,26,32)(H,27,29,31)
• InChIKey: HIXGLJAAHGJQPY-UHFFFAOYSA-N
• XLogP: 3.77
• TPSA: 128.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.66
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(furan-2-ylmethyl)-4-oxo-2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-N-(3-propan-2-yloxypropyl)quinazoline-7-carboxamide?

The IUPAC name of 3-(furan-2-ylmethyl)-4-oxo-2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-N-(3-propan-2-yloxypropyl)quinazoline-7-carboxamide (CID 6616345) is 3-(furan-2-ylmethyl)-4-oxo-2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-N-(3-propan-2-yloxypropyl)quinazoline-7-carboxamide.

What is the SMILES notation for 3-(furan-2-ylmethyl)-4-oxo-2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-N-(3-propan-2-yloxypropyl)quinazoline-7-carboxamide?

The canonical SMILES for 3-(furan-2-ylmethyl)-4-oxo-2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-N-(3-propan-2-yloxypropyl)quinazoline-7-carboxamide is CC(C)OCCCNC(=O)c1ccc2c(=O)n(Cc3ccco3)c(SCC(=O)Nc3nccs3)nc2c1.

What is the InChIKey of 3-(furan-2-ylmethyl)-4-oxo-2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-N-(3-propan-2-yloxypropyl)quinazoline-7-carboxamide?

The InChIKey is HIXGLJAAHGJQPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O5S2/c1-16(2)34-11-4-8-26-22(32)17-6-7-19-20(13-17)28-25(30(23(19)33)14-18-5-3-10-35-18)37-15-21(31)29-24-27-9-12-36-24/h3,5-7,9-10,12-13,16H,4,8,11,14-15H2,1-2H3,(H,26,32)(H,27,29,31).

What are the key properties of 3-(furan-2-ylmethyl)-4-oxo-2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-N-(3-propan-2-yloxypropyl)quinazoline-7-carboxamide?

3-(furan-2-ylmethyl)-4-oxo-2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-N-(3-propan-2-yloxypropyl)quinazoline-7-carboxamide has a molecular weight of 541.66 g/mol, XLogP of 3.77, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(furan-2-ylmethyl)-4-oxo-2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-N-(3-propan-2-yloxypropyl)quinazoline-7-carboxamide is sourced from PubChem (CID 6616345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).