4-amino-2-[(2-chloro-6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]-4-oxobutanoic acid

C12H13ClN4O3S — CID 82066413

IUPAC4-amino-2-[(2-chloro-6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]-4-oxobutanoic acid
SMILESCCc1cc2c(NC(CC(N)=O)C(=O)O)nc(Cl)nc2s1
InChIInChI=1S/C12H13ClN4O3S/c1-2-5-3-6-9(16-12(13)17-10(6)21-5)15-7(11(19)20)4-8(14)18/h3,7H,2,4H2,1H3,(H2,14,18)(H,19,20)(H,15,16,17)
InChIKeyKRZQTVNSARHCRR-UHFFFAOYSA-N
MW328.78 g/mol
LogP1.65
Rot. Bonds6

About 4-amino-2-[(2-chloro-6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]-4-oxobutanoic acid

4-amino-2-[(2-chloro-6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]-4-oxobutanoic acid (PubChem CID 82066413) has the molecular formula C12H13ClN4O3S and a molecular weight of 328.78 g/mol. Its IUPAC name is 4-amino-2-[(2-chloro-6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-amino-2-[(2-chloro-6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]-4-oxobutanoic acid
PubChem CID82066413
Molecular FormulaC12H13ClN4O3S
Molecular Weight328.78 g/mol
Exact Mass328.04
IUPAC Name4-amino-2-[(2-chloro-6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]-4-oxobutanoic acid
SMILESCCc1cc2c(NC(CC(N)=O)C(=O)O)nc(Cl)nc2s1
InChIInChI=1S/C12H13ClN4O3S/c1-2-5-3-6-9(16-12(13)17-10(6)21-5)15-7(11(19)20)4-8(14)18/h3,7H,2,4H2,1H3,(H2,14,18)(H,19,20)(H,15,16,17)
InChIKeyKRZQTVNSARHCRR-UHFFFAOYSA-N
XLogP1.65
TPSA118.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.78
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-amino-2-[(2-chloro-6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]-4-oxobutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-chloro-6-ethyl-N-(3-methylpentan-2-yl)thieno[2,3-d]pyrimidin-4-amine
CID 103320947
2-chloro-6-ethyl-N-pent-4-yn-2-ylthieno[2,3-d]pyrimidin-4-amine
CID 114156800
2-[(2,6-diethylthieno[2,3-d]pyrimidin-4-yl)amino]-3-methylbutanoic acid
CID 56699224
(2R)-2-[(6-ethyl-2-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]-4-methylsulfanylbutanoic acid
CID 30254002
2-[4-[(2-chloro-6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]phenyl]acetic acid
CID 82066014
(2S)-2-[(6-ethyl-2-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]propanoic acid
CID 30254006
2-[(2-chloro-6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]-N-propylacetamide
CID 103320685
2-[(6-ethyl-2-methylthieno[2,3-d]pyrimidin-4-yl)amino]-3-methylpentanoic acid
CID 6487537
2-chloro-6-ethyl-N-(3-methylbutyl)thieno[2,3-d]pyrimidin-4-amine
CID 82066432
2-chloro-6-ethyl-N-(3-methyl-2-propan-2-ylbutyl)thieno[2,3-d]pyrimidin-4-amine
CID 103322726
methyl 2-[(2-amino-6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]propanoate
CID 103326065
(2R)-2-[(6-ethyl-2-methylthieno[2,3-d]pyrimidin-4-yl)amino]-4-methylpentanoate
CID 6957456

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[(2-chloro-6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]-4-oxobutanoic acid?
The IUPAC name of 4-amino-2-[(2-chloro-6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]-4-oxobutanoic acid (CID 82066413) is 4-amino-2-[(2-chloro-6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-amino-2-[(2-chloro-6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]-4-oxobutanoic acid?
The canonical SMILES for 4-amino-2-[(2-chloro-6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]-4-oxobutanoic acid is CCc1cc2c(NC(CC(N)=O)C(=O)O)nc(Cl)nc2s1.
What is the InChIKey of 4-amino-2-[(2-chloro-6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]-4-oxobutanoic acid?
The InChIKey is KRZQTVNSARHCRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4O3S/c1-2-5-3-6-9(16-12(13)17-10(6)21-5)15-7(11(19)20)4-8(14)18/h3,7H,2,4H2,1H3,(H2,14,18)(H,19,20)(H,15,16,17).
What are the key properties of 4-amino-2-[(2-chloro-6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]-4-oxobutanoic acid?
4-amino-2-[(2-chloro-6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]-4-oxobutanoic acid has a molecular weight of 328.78 g/mol, XLogP of 1.65, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[(2-chloro-6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 82066413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).