(2S)-N-[4-(3-chloroanilino)quinazolin-6-yl]-1-[(5E)-4-oxo-5-(thiophen-2-ylmethylidene)-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide

C27H21ClN6O2S2 — CID 72547360

About (2S)-N-[4-(3-chloroanilino)quinazolin-6-yl]-1-[(5E)-4-oxo-5-(thiophen-2-ylmethylidene)-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide

(2S)-N-[4-(3-chloroanilino)quinazolin-6-yl]-1-[(5E)-4-oxo-5-(thiophen-2-ylmethylidene)-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide (PubChem CID 72547360) has the molecular formula C27H21ClN6O2S2 and a molecular weight of 561.09 g/mol. Its IUPAC name is (2S)-N-[4-(3-chloroanilino)quinazolin-6-yl]-1-[(5E)-4-oxo-5-(thiophen-2-ylmethylidene)-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[4-(3-chloroanilino)quinazolin-6-yl]-1-[(5E)-4-oxo-5-(thiophen-2-ylmethylidene)-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide
• PubChem CID: 72547360
• Molecular Formula: C27H21ClN6O2S2
• Molecular Weight: 561.09 g/mol
• Exact Mass: 560.09
• IUPAC Name: (2S)-N-[4-(3-chloroanilino)quinazolin-6-yl]-1-[(5E)-4-oxo-5-(thiophen-2-ylmethylidene)-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide
• SMILES: O=C1N=C(N2CCC[C@H]2C(=O)Nc2ccc3ncnc(Nc4cccc(Cl)c4)c3c2)S/C1=C/c1cccs1
• InChI: InChI=1S/C27H21ClN6O2S2/c28-16-4-1-5-17(12-16)31-24-20-13-18(8-9-21(20)29-15-30-24)32-25(35)22-7-2-10-34(22)27-33-26(36)23(38-27)14-19-6-3-11-37-19/h1,3-6,8-9,11-15,22H,2,7,10H2,(H,32,35)(H,29,30,31)/b23-14+/t22-/m0/s1
• InChIKey: BJOSXRHCJGGFNY-DHNIJCFSSA-N
• XLogP: 6.16
• TPSA: 99.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.09
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-(3-chloroanilino)quinazolin-6-yl]-1-[(5E)-4-oxo-5-(thiophen-2-ylmethylidene)-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[4-(3-chloroanilino)quinazolin-6-yl]-1-[(5E)-4-oxo-5-(thiophen-2-ylmethylidene)-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide (CID 72547360) is (2S)-N-[4-(3-chloroanilino)quinazolin-6-yl]-1-[(5E)-4-oxo-5-(thiophen-2-ylmethylidene)-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[4-(3-chloroanilino)quinazolin-6-yl]-1-[(5E)-4-oxo-5-(thiophen-2-ylmethylidene)-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-[4-(3-chloroanilino)quinazolin-6-yl]-1-[(5E)-4-oxo-5-(thiophen-2-ylmethylidene)-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide is O=C1N=C(N2CCC[C@H]2C(=O)Nc2ccc3ncnc(Nc4cccc(Cl)c4)c3c2)S/C1=C/c1cccs1.

What is the InChIKey of (2S)-N-[4-(3-chloroanilino)quinazolin-6-yl]-1-[(5E)-4-oxo-5-(thiophen-2-ylmethylidene)-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide?

The InChIKey is BJOSXRHCJGGFNY-DHNIJCFSSA-N. The full InChI is InChI=1S/C27H21ClN6O2S2/c28-16-4-1-5-17(12-16)31-24-20-13-18(8-9-21(20)29-15-30-24)32-25(35)22-7-2-10-34(22)27-33-26(36)23(38-27)14-19-6-3-11-37-19/h1,3-6,8-9,11-15,22H,2,7,10H2,(H,32,35)(H,29,30,31)/b23-14+/t22-/m0/s1.

What are the key properties of (2S)-N-[4-(3-chloroanilino)quinazolin-6-yl]-1-[(5E)-4-oxo-5-(thiophen-2-ylmethylidene)-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide?

(2S)-N-[4-(3-chloroanilino)quinazolin-6-yl]-1-[(5E)-4-oxo-5-(thiophen-2-ylmethylidene)-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 561.09 g/mol, XLogP of 6.16, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[4-(3-chloroanilino)quinazolin-6-yl]-1-[(5E)-4-oxo-5-(thiophen-2-ylmethylidene)-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 72547360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).