N-cyclopentyl-2-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]sulfanyl-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazoline-7-carboxamide

C30H32N4O4S — CID 98287606

About N-cyclopentyl-2-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]sulfanyl-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazoline-7-carboxamide

N-cyclopentyl-2-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]sulfanyl-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazoline-7-carboxamide (PubChem CID 98287606) has the molecular formula C30H32N4O4S and a molecular weight of 544.68 g/mol. Its IUPAC name is N-cyclopentyl-2-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]sulfanyl-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazoline-7-carboxamide.

Molecular Properties

• Compound Name: N-cyclopentyl-2-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]sulfanyl-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazoline-7-carboxamide
• PubChem CID: 98287606
• Molecular Formula: C30H32N4O4S
• Molecular Weight: 544.68 g/mol
• Exact Mass: 544.21
• IUPAC Name: N-cyclopentyl-2-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]sulfanyl-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazoline-7-carboxamide
• SMILES: Cc1[nH]c2ccccc2c1C(=O)CSc1nc2cc(C(=O)NC3CCCC3)ccc2c(=O)n1C[C@@H]1CCCO1
• InChI: InChI=1S/C30H32N4O4S/c1-18-27(22-10-4-5-11-24(22)31-18)26(35)17-39-30-33-25-15-19(28(36)32-20-7-2-3-8-20)12-13-23(25)29(37)34(30)16-21-9-6-14-38-21/h4-5,10-13,15,20-21,31H,2-3,6-9,14,16-17H2,1H3,(H,32,36)/t21-/m0/s1
• InChIKey: GXANGUOCTFMXNJ-NRFANRHFSA-N
• XLogP: 5.01
• TPSA: 106.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.68
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-2-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]sulfanyl-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazoline-7-carboxamide?

The IUPAC name of N-cyclopentyl-2-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]sulfanyl-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazoline-7-carboxamide (CID 98287606) is N-cyclopentyl-2-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]sulfanyl-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazoline-7-carboxamide.

What is the SMILES notation for N-cyclopentyl-2-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]sulfanyl-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazoline-7-carboxamide?

The canonical SMILES for N-cyclopentyl-2-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]sulfanyl-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazoline-7-carboxamide is Cc1[nH]c2ccccc2c1C(=O)CSc1nc2cc(C(=O)NC3CCCC3)ccc2c(=O)n1C[C@@H]1CCCO1.

What is the InChIKey of N-cyclopentyl-2-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]sulfanyl-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazoline-7-carboxamide?

The InChIKey is GXANGUOCTFMXNJ-NRFANRHFSA-N. The full InChI is InChI=1S/C30H32N4O4S/c1-18-27(22-10-4-5-11-24(22)31-18)26(35)17-39-30-33-25-15-19(28(36)32-20-7-2-3-8-20)12-13-23(25)29(37)34(30)16-21-9-6-14-38-21/h4-5,10-13,15,20-21,31H,2-3,6-9,14,16-17H2,1H3,(H,32,36)/t21-/m0/s1.

What are the key properties of N-cyclopentyl-2-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]sulfanyl-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazoline-7-carboxamide?

N-cyclopentyl-2-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]sulfanyl-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazoline-7-carboxamide has a molecular weight of 544.68 g/mol, XLogP of 5.01, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopentyl-2-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]sulfanyl-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazoline-7-carboxamide is sourced from PubChem (CID 98287606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).