methyl 2-[[(3S)-3-[(4-aminoquinazolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-[(5-chlorothiophen-2-yl)carbamoyl]amino]acetate;2,2,2-trifluoroacetic acid

C23H22ClF3N6O6S — CID 70071109

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

methyl 2-[[(3S)-3-[(4-aminoquinazolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-[(5-chlorothiophen-2-yl)carbamoyl]amino]acetate;2,2,2-trifluoroacetic acid (PubChem CID 70071109) has the molecular formula C23H22ClF3N6O6S and a molecular weight of 602.98 g/mol. Its IUPAC name is methyl 2-[[(3S)-3-[(4-aminoquinazolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-[(5-chlorothiophen-2-yl)carbamoyl]amino]acetate;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: methyl 2-[[(3S)-3-[(4-aminoquinazolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-[(5-chlorothiophen-2-yl)carbamoyl]amino]acetate;2,2,2-trifluoroacetic acid
• PubChem CID: 70071109
• Molecular Formula: C23H22ClF3N6O6S
• Molecular Weight: 602.98 g/mol
• Exact Mass: 602.10
• IUPAC Name: methyl 2-[[(3S)-3-[(4-aminoquinazolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-[(5-chlorothiophen-2-yl)carbamoyl]amino]acetate;2,2,2-trifluoroacetic acid
• SMILES: COC(=O)CN(C(=O)Nc1ccc(Cl)s1)[C@@]1(Cc2ccc3c(N)ncnc3c2)CCNC1=O.O=C(O)C(F)(F)F
• InChI: InChI=1S/C21H21ClN6O4S.C2HF3O2/c1-32-17(29)10-28(20(31)27-16-5-4-15(22)33-16)21(6-7-24-19(21)30)9-12-2-3-13-14(8-12)25-11-26-18(13)23;3-2(4,5)1(6)7/h2-5,8,11H,6-7,9-10H2,1H3,(H,24,30)(H,27,31)(H2,23,25,26);(H,6,7)/t21-;/m1./s1
• InChIKey: CUJNBZZDAKQTDK-ZMBIFBSDSA-N
• XLogP: 3.07
• TPSA: 176.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.98
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of methyl 2-[[(3S)-3-[(4-aminoquinazolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-[(5-chlorothiophen-2-yl)carbamoyl]amino]acetate;2,2,2-trifluoroacetic acid (CID 70071109) is methyl 2-[[(3S)-3-[(4-aminoquinazolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-[(5-chlorothiophen-2-yl)carbamoyl]amino]acetate;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for methyl 2-[[(3S)-3-[(4-aminoquinazolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-[(5-chlorothiophen-2-yl)carbamoyl]amino]acetate;2,2,2-trifluoroacetic acid is COC(=O)CN(C(=O)Nc1ccc(Cl)s1)[C@@]1(Cc2ccc3c(N)ncnc3c2)CCNC1=O.O=C(O)C(F)(F)F.

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

The InChIKey is CUJNBZZDAKQTDK-ZMBIFBSDSA-N. The full InChI is InChI=1S/C21H21ClN6O4S.C2HF3O2/c1-32-17(29)10-28(20(31)27-16-5-4-15(22)33-16)21(6-7-24-19(21)30)9-12-2-3-13-14(8-12)25-11-26-18(13)23;3-2(4,5)1(6)7/h2-5,8,11H,6-7,9-10H2,1H3,(H,24,30)(H,27,31)(H2,23,25,26);(H,6,7)/t21-;/m1./s1.

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

methyl 2-[[(3S)-3-[(4-aminoquinazolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-[(5-chlorothiophen-2-yl)carbamoyl]amino]acetate;2,2,2-trifluoroacetic acid has a molecular weight of 602.98 g/mol, XLogP of 3.07, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[(3S)-3-[(4-aminoquinazolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-[(5-chlorothiophen-2-yl)carbamoyl]amino]acetate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 70071109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).