methyl 2-[[(3S)-1-[amino(quinazolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-[3-(5-chlorothiophen-2-yl)prop-2-enyl]amino]acetate;2,2,2-trifluoroacetic acid

C25H25ClF3N5O5S — CID 70121911

IUPACmethyl 2-[[(3S)-1-[amino(quinazolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-[3-(5-chlorothiophen-2-yl)prop-2-enyl]amino]acetate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)CN(CC=Cc1ccc(Cl)s1)[C@H]1CCN(C(N)c2ccc3cncnc3c2)C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C23H24ClN5O3S.C2HF3O2/c1-32-21(30)13-28(9-2-3-17-6-7-20(24)33-17)19-8-10-29(23(19)31)22(25)15-4-5-16-12-26-14-27-18(16)11-15;3-2(4,5)1(6)7/h2-7,11-12,14,19,22H,8-10,13,25H2,1H3;(H,6,7)/t19-,22?;/m0./s1
InChIKeyHGDIMUXPQWJVJE-OFRUWTFKSA-N
MW600.02 g/mol
LogP3.72
Rot. Bonds8

About methyl 2-[[(3S)-1-[amino(quinazolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-[3-(5-chlorothiophen-2-yl)prop-2-enyl]amino]acetate;2,2,2-trifluoroacetic acid

methyl 2-[[(3S)-1-[amino(quinazolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-[3-(5-chlorothiophen-2-yl)prop-2-enyl]amino]acetate;2,2,2-trifluoroacetic acid (PubChem CID 70121911) has the molecular formula C25H25ClF3N5O5S and a molecular weight of 600.02 g/mol. Its IUPAC name is methyl 2-[[(3S)-1-[amino(quinazolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-[3-(5-chlorothiophen-2-yl)prop-2-enyl]amino]acetate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namemethyl 2-[[(3S)-1-[amino(quinazolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-[3-(5-chlorothiophen-2-yl)prop-2-enyl]amino]acetate;2,2,2-trifluoroacetic acid
PubChem CID70121911
Molecular FormulaC25H25ClF3N5O5S
Molecular Weight600.02 g/mol
Exact Mass599.12
IUPAC Namemethyl 2-[[(3S)-1-[amino(quinazolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-[3-(5-chlorothiophen-2-yl)prop-2-enyl]amino]acetate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)CN(CC=Cc1ccc(Cl)s1)[C@H]1CCN(C(N)c2ccc3cncnc3c2)C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C23H24ClN5O3S.C2HF3O2/c1-32-21(30)13-28(9-2-3-17-6-7-20(24)33-17)19-8-10-29(23(19)31)22(25)15-4-5-16-12-26-14-27-18(16)11-15;3-2(4,5)1(6)7/h2-7,11-12,14,19,22H,8-10,13,25H2,1H3;(H,6,7)/t19-,22?;/m0./s1
InChIKeyHGDIMUXPQWJVJE-OFRUWTFKSA-N
XLogP3.72
TPSA138.95 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.02
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze methyl 2-[[(3S)-1-[amino(quinazolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-[3-(5-chlorothiophen-2-yl)prop-2-enyl]amino]acetate;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

N-[(3S)-1-[(4-aminothieno[3,2-d]pyrimidin-6-yl)methyl]-2-oxopyrrolidin-3-yl]-2-(5-chlorothiophen-2-yl)ethenesulfonamide;2,2,2-trifluoroacetic acid
CID 158398293
N-[(3R)-1-[(4-aminoquinazolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-3-(5-chlorothiophen-2-yl)prop-2-enamide;2,2,2-trifluoroacetic acid
CID 70123009
methyl 2-[[(3S)-1-[(4-aminoquinazolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-[(5-chlorothiophen-2-yl)carbamoyl]amino]acetate
CID 54421534
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
(3S)-1-[(1-aminoisoquinolin-6-yl)methyl]-4-[3-(5-chlorothiophen-2-yl)prop-2-enyl]-3-(methoxymethyl)piperazin-2-one
CID 54333733
(3R)-3-amino-1-[amino(isoquinolin-7-yl)methyl]pyrrolidin-2-one
CID 70071812
ethyl 4-(5-chlorothiophen-2-yl)but-3-enoate
CID 170795521
(3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[3-(5-chlorothiophen-2-yl)prop-2-enyl]-3-ethylpiperazin-2-one
CID 54470512
7-[[(3S)-4-[3-(5-chlorothiophen-2-yl)prop-2-enyl]-3-(methoxymethyl)-2-oxopiperazin-1-yl]methyl]-2H-isoquinolin-1-one
CID 67014234
2-(5-chlorothiophen-2-yl)-N-(2-methoxyethyl)-N-[2-oxo-1-[2-(pyridin-4-ylamino)ethyl]pyrrolidin-3-yl]ethenesulfonamide
CID 54186956
1-[(4-aminoquinazolin-7-yl)methyl]-4-[3-(5-chlorothiophen-2-yl)prop-2-enyl]-4a,5,6,7,8,8a-hexahydro-3H-quinoxalin-2-one
CID 67014862
4-[2-[(5-chlorothiophene-2-carbonyl)amino]-2-(6-methoxy-3-pyridinyl)ethyl]piperidine-1-carboxylic acid
CID 137373249

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(3S)-1-[amino(quinazolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-[3-(5-chlorothiophen-2-yl)prop-2-enyl]amino]acetate;2,2,2-trifluoroacetic acid?
The IUPAC name of methyl 2-[[(3S)-1-[amino(quinazolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-[3-(5-chlorothiophen-2-yl)prop-2-enyl]amino]acetate;2,2,2-trifluoroacetic acid (CID 70121911) is methyl 2-[[(3S)-1-[amino(quinazolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-[3-(5-chlorothiophen-2-yl)prop-2-enyl]amino]acetate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for methyl 2-[[(3S)-1-[amino(quinazolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-[3-(5-chlorothiophen-2-yl)prop-2-enyl]amino]acetate;2,2,2-trifluoroacetic acid?
The canonical SMILES for methyl 2-[[(3S)-1-[amino(quinazolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-[3-(5-chlorothiophen-2-yl)prop-2-enyl]amino]acetate;2,2,2-trifluoroacetic acid is COC(=O)CN(CC=Cc1ccc(Cl)s1)[C@H]1CCN(C(N)c2ccc3cncnc3c2)C1=O.O=C(O)C(F)(F)F.
What is the InChIKey of methyl 2-[[(3S)-1-[amino(quinazolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-[3-(5-chlorothiophen-2-yl)prop-2-enyl]amino]acetate;2,2,2-trifluoroacetic acid?
The InChIKey is HGDIMUXPQWJVJE-OFRUWTFKSA-N. The full InChI is InChI=1S/C23H24ClN5O3S.C2HF3O2/c1-32-21(30)13-28(9-2-3-17-6-7-20(24)33-17)19-8-10-29(23(19)31)22(25)15-4-5-16-12-26-14-27-18(16)11-15;3-2(4,5)1(6)7/h2-7,11-12,14,19,22H,8-10,13,25H2,1H3;(H,6,7)/t19-,22?;/m0./s1.
What are the key properties of methyl 2-[[(3S)-1-[amino(quinazolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-[3-(5-chlorothiophen-2-yl)prop-2-enyl]amino]acetate;2,2,2-trifluoroacetic acid?
methyl 2-[[(3S)-1-[amino(quinazolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-[3-(5-chlorothiophen-2-yl)prop-2-enyl]amino]acetate;2,2,2-trifluoroacetic acid has a molecular weight of 600.02 g/mol, XLogP of 3.72, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(3S)-1-[amino(quinazolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-[3-(5-chlorothiophen-2-yl)prop-2-enyl]amino]acetate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 70121911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).