2-[4-[4-[(3-chlorophenyl)carbamoylamino]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid

C22H17ClN4O3S — CID 86722499

IUPAC2-[4-[4-[(3-chlorophenyl)carbamoylamino]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(-c2csc3c(NC(=O)Nc4cccc(Cl)c4)ncnc23)cc1
InChIInChI=1S/C22H17ClN4O3S/c1-12(21(28)29)13-5-7-14(8-6-13)17-10-31-19-18(17)24-11-25-20(19)27-22(30)26-16-4-2-3-15(23)9-16/h2-12H,1H3,(H,28,29)(H2,24,25,26,27,30)
InChIKeyGTJWNINHDFFWHE-UHFFFAOYSA-N
MW452.92 g/mol
LogP5.84
Rot. Bonds5

About 2-[4-[4-[(3-chlorophenyl)carbamoylamino]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid

2-[4-[4-[(3-chlorophenyl)carbamoylamino]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid (PubChem CID 86722499) has the molecular formula C22H17ClN4O3S and a molecular weight of 452.92 g/mol. Its IUPAC name is 2-[4-[4-[(3-chlorophenyl)carbamoylamino]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[4-[4-[(3-chlorophenyl)carbamoylamino]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid
PubChem CID86722499
Molecular FormulaC22H17ClN4O3S
Molecular Weight452.92 g/mol
Exact Mass452.07
IUPAC Name2-[4-[4-[(3-chlorophenyl)carbamoylamino]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(-c2csc3c(NC(=O)Nc4cccc(Cl)c4)ncnc23)cc1
InChIInChI=1S/C22H17ClN4O3S/c1-12(21(28)29)13-5-7-14(8-6-13)17-10-31-19-18(17)24-11-25-20(19)27-22(30)26-16-4-2-3-15(23)9-16/h2-12H,1H3,(H,28,29)(H2,24,25,26,27,30)
InChIKeyGTJWNINHDFFWHE-UHFFFAOYSA-N
XLogP5.84
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.92
LogP ≤ 55.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[4-[4-[(3-chlorophenyl)carbamoylamino]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 17989999
CID 17989999
CID 17990045
CID 17990045
CID 71498399
CID 71498399
CID 71498444
CID 71498444
CID 71498508
CID 71498508
CID 71498509
CID 71498509
CID 71498530
CID 71498530
CID 71498548
CID 71498548
CID 71498609
CID 71498609
CID 71498611
CID 71498611
CID 71498638
CID 71498638
CID 71498640
CID 71498640

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[(3-chlorophenyl)carbamoylamino]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid?
The IUPAC name of 2-[4-[4-[(3-chlorophenyl)carbamoylamino]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid (CID 86722499) is 2-[4-[4-[(3-chlorophenyl)carbamoylamino]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid.
What is the SMILES notation for 2-[4-[4-[(3-chlorophenyl)carbamoylamino]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid?
The canonical SMILES for 2-[4-[4-[(3-chlorophenyl)carbamoylamino]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid is CC(C(=O)O)c1ccc(-c2csc3c(NC(=O)Nc4cccc(Cl)c4)ncnc23)cc1.
What is the InChIKey of 2-[4-[4-[(3-chlorophenyl)carbamoylamino]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid?
The InChIKey is GTJWNINHDFFWHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN4O3S/c1-12(21(28)29)13-5-7-14(8-6-13)17-10-31-19-18(17)24-11-25-20(19)27-22(30)26-16-4-2-3-15(23)9-16/h2-12H,1H3,(H,28,29)(H2,24,25,26,27,30).
What are the key properties of 2-[4-[4-[(3-chlorophenyl)carbamoylamino]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid?
2-[4-[4-[(3-chlorophenyl)carbamoylamino]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid has a molecular weight of 452.92 g/mol, XLogP of 5.84, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[(3-chlorophenyl)carbamoylamino]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid is sourced from PubChem (CID 86722499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).