methyl 2-[[(3S)-1-[(4-aminoquinazolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-[(5-chlorothiophen-2-yl)carbamoyl]amino]acetate

C21H21ClN6O4S — CID 54421534

About methyl 2-[[(3S)-1-[(4-aminoquinazolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-[(5-chlorothiophen-2-yl)carbamoyl]amino]acetate

methyl 2-[[(3S)-1-[(4-aminoquinazolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-[(5-chlorothiophen-2-yl)carbamoyl]amino]acetate (PubChem CID 54421534) has the molecular formula C21H21ClN6O4S and a molecular weight of 488.96 g/mol. Its IUPAC name is methyl 2-[[(3S)-1-[(4-aminoquinazolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-[(5-chlorothiophen-2-yl)carbamoyl]amino]acetate.

Molecular Properties

• Compound Name: methyl 2-[[(3S)-1-[(4-aminoquinazolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-[(5-chlorothiophen-2-yl)carbamoyl]amino]acetate
• PubChem CID: 54421534
• Molecular Formula: C21H21ClN6O4S
• Molecular Weight: 488.96 g/mol
• Exact Mass: 488.10
• IUPAC Name: methyl 2-[[(3S)-1-[(4-aminoquinazolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-[(5-chlorothiophen-2-yl)carbamoyl]amino]acetate
• SMILES: COC(=O)CN(C(=O)Nc1ccc(Cl)s1)[C@H]1CCN(Cc2ccc3c(N)ncnc3c2)C1=O
• InChI: InChI=1S/C21H21ClN6O4S/c1-32-18(29)10-28(21(31)26-17-5-4-16(22)33-17)15-6-7-27(20(15)30)9-12-2-3-13-14(8-12)24-11-25-19(13)23/h2-5,8,11,15H,6-7,9-10H2,1H3,(H,26,31)(H2,23,24,25)/t15-/m0/s1
• InChIKey: WBDWUTVRKODDSK-HNNXBMFYSA-N
• XLogP: 2.73
• TPSA: 130.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.96
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(3S)-1-[(4-aminoquinazolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-[(5-chlorothiophen-2-yl)carbamoyl]amino]acetate?

The IUPAC name of methyl 2-[[(3S)-1-[(4-aminoquinazolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-[(5-chlorothiophen-2-yl)carbamoyl]amino]acetate (CID 54421534) is methyl 2-[[(3S)-1-[(4-aminoquinazolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-[(5-chlorothiophen-2-yl)carbamoyl]amino]acetate.

What is the SMILES notation for methyl 2-[[(3S)-1-[(4-aminoquinazolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-[(5-chlorothiophen-2-yl)carbamoyl]amino]acetate?

The canonical SMILES for methyl 2-[[(3S)-1-[(4-aminoquinazolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-[(5-chlorothiophen-2-yl)carbamoyl]amino]acetate is COC(=O)CN(C(=O)Nc1ccc(Cl)s1)[C@H]1CCN(Cc2ccc3c(N)ncnc3c2)C1=O.

What is the InChIKey of methyl 2-[[(3S)-1-[(4-aminoquinazolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-[(5-chlorothiophen-2-yl)carbamoyl]amino]acetate?

The InChIKey is WBDWUTVRKODDSK-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H21ClN6O4S/c1-32-18(29)10-28(21(31)26-17-5-4-16(22)33-17)15-6-7-27(20(15)30)9-12-2-3-13-14(8-12)24-11-25-19(13)23/h2-5,8,11,15H,6-7,9-10H2,1H3,(H,26,31)(H2,23,24,25)/t15-/m0/s1.

What are the key properties of methyl 2-[[(3S)-1-[(4-aminoquinazolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-[(5-chlorothiophen-2-yl)carbamoyl]amino]acetate?

methyl 2-[[(3S)-1-[(4-aminoquinazolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-[(5-chlorothiophen-2-yl)carbamoyl]amino]acetate has a molecular weight of 488.96 g/mol, XLogP of 2.73, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[(3S)-1-[(4-aminoquinazolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-[(5-chlorothiophen-2-yl)carbamoyl]amino]acetate is sourced from PubChem (CID 54421534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).