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

C29H23ClN4O3S — CID 90199267

IUPAC3-[4-[4-[4-[(3-chlorophenyl)carbamoylamino]phenyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]-2-methylpropanoic acid
SMILESCC(Cc1ccc(-c2csc3c(-c4ccc(NC(=O)Nc5cccc(Cl)c5)cc4)ncnc23)cc1)C(=O)O
InChIInChI=1S/C29H23ClN4O3S/c1-17(28(35)36)13-18-5-7-19(8-6-18)24-15-38-27-25(31-16-32-26(24)27)20-9-11-22(12-10-20)33-29(37)34-23-4-2-3-21(30)14-23/h2-12,14-17H,13H2,1H3,(H,35,36)(H2,33,34,37)
InChIKeyHSJWHCKUHYZNHQ-UHFFFAOYSA-N
MW543.05 g/mol
LogP7.59
Rot. Bonds7

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

3-[4-[4-[4-[(3-chlorophenyl)carbamoylamino]phenyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]-2-methylpropanoic acid (PubChem CID 90199267) has the molecular formula C29H23ClN4O3S and a molecular weight of 543.05 g/mol. Its IUPAC name is 3-[4-[4-[4-[(3-chlorophenyl)carbamoylamino]phenyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[4-[4-[4-[(3-chlorophenyl)carbamoylamino]phenyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]-2-methylpropanoic acid
PubChem CID90199267
Molecular FormulaC29H23ClN4O3S
Molecular Weight543.05 g/mol
Exact Mass542.12
IUPAC Name3-[4-[4-[4-[(3-chlorophenyl)carbamoylamino]phenyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]-2-methylpropanoic acid
SMILESCC(Cc1ccc(-c2csc3c(-c4ccc(NC(=O)Nc5cccc(Cl)c5)cc4)ncnc23)cc1)C(=O)O
InChIInChI=1S/C29H23ClN4O3S/c1-17(28(35)36)13-18-5-7-19(8-6-18)24-15-38-27-25(31-16-32-26(24)27)20-9-11-22(12-10-20)33-29(37)34-23-4-2-3-21(30)14-23/h2-12,14-17H,13H2,1H3,(H,35,36)(H2,33,34,37)
InChIKeyHSJWHCKUHYZNHQ-UHFFFAOYSA-N
XLogP7.59
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.05
LogP ≤ 57.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[4-[(3-chlorophenyl)carbamoylamino]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid
CID 86722499
3-[4-[4-[4-[(4-methoxyphenyl)carbamoylamino]phenyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid
CID 71498475
4-[4-[(3-chlorophenyl)carbamoylamino]thieno[3,2-d]pyrimidin-7-yl]benzamide
CID 141356993
2-[4-[4-[4-(pyrimidin-2-ylamino)phenyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]acetic acid
CID 71498723
2-amino-3-[4-[4-[(4-chloro-2-phenylphenyl)methoxy]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid
CID 154957186
1-(3-chlorophenyl)-3-[4-(1-hydroxyethyl)phenyl]urea
CID 60723574
2-amino-3-[4-[4-[1-[4-chloro-2-(3-fluorophenyl)phenyl]-2,2,2-trifluoroethoxy]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid;hydrochloride
CID 154957017
(2S)-N-(3-chlorophenyl)-2-methyl-3-phenylpropanamide
CID 56610654
1-(3-chlorophenyl)-3-[4-(2-hydroxyethyl)phenyl]urea
CID 61221273
1-(4-butan-2-ylphenyl)-3-(3-chlorophenyl)urea
CID 2930662
1-[4-[4-amino-7-(1,3-benzodioxol-5-yl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-chlorophenyl)urea
CID 18450970
(2R)-3-(3-chlorophenyl)-2-methylpropanoic acid;molecular fluorine
CID 167711983

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[4-[(3-chlorophenyl)carbamoylamino]phenyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]-2-methylpropanoic acid?
The IUPAC name of 3-[4-[4-[4-[(3-chlorophenyl)carbamoylamino]phenyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]-2-methylpropanoic acid (CID 90199267) is 3-[4-[4-[4-[(3-chlorophenyl)carbamoylamino]phenyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[4-[4-[4-[(3-chlorophenyl)carbamoylamino]phenyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]-2-methylpropanoic acid?
The canonical SMILES for 3-[4-[4-[4-[(3-chlorophenyl)carbamoylamino]phenyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]-2-methylpropanoic acid is CC(Cc1ccc(-c2csc3c(-c4ccc(NC(=O)Nc5cccc(Cl)c5)cc4)ncnc23)cc1)C(=O)O.
What is the InChIKey of 3-[4-[4-[4-[(3-chlorophenyl)carbamoylamino]phenyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]-2-methylpropanoic acid?
The InChIKey is HSJWHCKUHYZNHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23ClN4O3S/c1-17(28(35)36)13-18-5-7-19(8-6-18)24-15-38-27-25(31-16-32-26(24)27)20-9-11-22(12-10-20)33-29(37)34-23-4-2-3-21(30)14-23/h2-12,14-17H,13H2,1H3,(H,35,36)(H2,33,34,37).
What are the key properties of 3-[4-[4-[4-[(3-chlorophenyl)carbamoylamino]phenyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]-2-methylpropanoic acid?
3-[4-[4-[4-[(3-chlorophenyl)carbamoylamino]phenyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]-2-methylpropanoic acid has a molecular weight of 543.05 g/mol, XLogP of 7.59, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[4-[(3-chlorophenyl)carbamoylamino]phenyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 90199267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).