2-[[6-(3-chloro-4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-3-(1H-indol-3-yl)propanoic acid

C24H19ClN4O2S — CID 123880409

IUPAC2-[[6-(3-chloro-4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESCc1ccc(-c2cc3c(NC(Cc4c[nH]c5ccccc45)C(=O)O)ncnc3s2)cc1Cl
InChIInChI=1S/C24H19ClN4O2S/c1-13-6-7-14(8-18(13)25)21-10-17-22(27-12-28-23(17)32-21)29-20(24(30)31)9-15-11-26-19-5-3-2-4-16(15)19/h2-8,10-12,20,26H,9H2,1H3,(H,30,31)(H,27,28,29)
InChIKeyFYKZEXHMVIYSIW-UHFFFAOYSA-N
MW462.96 g/mol
LogP5.91
Rot. Bonds6

About 2-[[6-(3-chloro-4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-3-(1H-indol-3-yl)propanoic acid

2-[[6-(3-chloro-4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 123880409) has the molecular formula C24H19ClN4O2S and a molecular weight of 462.96 g/mol. Its IUPAC name is 2-[[6-(3-chloro-4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name2-[[6-(3-chloro-4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-3-(1H-indol-3-yl)propanoic acid
PubChem CID123880409
Molecular FormulaC24H19ClN4O2S
Molecular Weight462.96 g/mol
Exact Mass462.09
IUPAC Name2-[[6-(3-chloro-4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESCc1ccc(-c2cc3c(NC(Cc4c[nH]c5ccccc45)C(=O)O)ncnc3s2)cc1Cl
InChIInChI=1S/C24H19ClN4O2S/c1-13-6-7-14(8-18(13)25)21-10-17-22(27-12-28-23(17)32-21)29-20(24(30)31)9-15-11-26-19-5-3-2-4-16(15)19/h2-8,10-12,20,26H,9H2,1H3,(H,30,31)(H,27,28,29)
InChIKeyFYKZEXHMVIYSIW-UHFFFAOYSA-N
XLogP5.91
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.96
LogP ≤ 55.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[[6-(3-chloro-4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-3-(3-fluorophenyl)propanoic acid
CID 155550418
(2R)-2-[(6-ethyl-2-methylthieno[2,3-d]pyrimidin-4-yl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 989880
2-[(2-benzyl-6-methylthieno[2,3-d]pyrimidin-4-yl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 91965079
(2S)-3-(1H-indol-3-yl)-2-[(2-phenylquinazolin-4-yl)amino]propanoic acid
CID 24874502
(2R)-4-amino-4-oxo-2-[(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]butanoic acid
CID 28840002
2-[[(1R)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-6,7-dichloroquinoline-3-carboxylic acid
CID 45254561
2-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-6-chloroquinoline-3-carboxylic acid
CID 45256702
2-[[(1R)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]quinoline-3-carboxylic acid
CID 45254944
3-(1H-indol-3-yl)-2-[(2-thiophen-2-ylquinazolin-4-yl)amino]propanoic acid
CID 91964446
(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoic acid
CID 159251038
(2S)-2-[3-(2-chlorophenyl)propanoylamino]-3-(1H-indol-3-yl)propanoic acid
CID 41119859
2-[[2-(2,6-dichlorophenyl)acetyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 19785881

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(3-chloro-4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of 2-[[6-(3-chloro-4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-3-(1H-indol-3-yl)propanoic acid (CID 123880409) is 2-[[6-(3-chloro-4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for 2-[[6-(3-chloro-4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for 2-[[6-(3-chloro-4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-3-(1H-indol-3-yl)propanoic acid is Cc1ccc(-c2cc3c(NC(Cc4c[nH]c5ccccc45)C(=O)O)ncnc3s2)cc1Cl.
What is the InChIKey of 2-[[6-(3-chloro-4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is FYKZEXHMVIYSIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClN4O2S/c1-13-6-7-14(8-18(13)25)21-10-17-22(27-12-28-23(17)32-21)29-20(24(30)31)9-15-11-26-19-5-3-2-4-16(15)19/h2-8,10-12,20,26H,9H2,1H3,(H,30,31)(H,27,28,29).
What are the key properties of 2-[[6-(3-chloro-4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-3-(1H-indol-3-yl)propanoic acid?
2-[[6-(3-chloro-4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 462.96 g/mol, XLogP of 5.91, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(3-chloro-4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 123880409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).