(2R)-2-[[3-(3-chloro-2-methylphenyl)thieno[3,2-c]pyridin-4-yl]amino]-3-phenylpropanoic acid

C23H19ClN2O2S — CID 135324310

IUPAC(2R)-2-[[3-(3-chloro-2-methylphenyl)thieno[3,2-c]pyridin-4-yl]amino]-3-phenylpropanoic acid
SMILESCc1c(Cl)cccc1-c1csc2ccnc(N[C@H](Cc3ccccc3)C(=O)O)c12
InChIInChI=1S/C23H19ClN2O2S/c1-14-16(8-5-9-18(14)24)17-13-29-20-10-11-25-22(21(17)20)26-19(23(27)28)12-15-6-3-2-4-7-15/h2-11,13,19H,12H2,1H3,(H,25,26)(H,27,28)/t19-/m1/s1
InChIKeySBEDZHTVTPDMPH-LJQANCHMSA-N
MW422.94 g/mol
LogP6.03
Rot. Bonds6

About (2R)-2-[[3-(3-chloro-2-methylphenyl)thieno[3,2-c]pyridin-4-yl]amino]-3-phenylpropanoic acid

(2R)-2-[[3-(3-chloro-2-methylphenyl)thieno[3,2-c]pyridin-4-yl]amino]-3-phenylpropanoic acid (PubChem CID 135324310) has the molecular formula C23H19ClN2O2S and a molecular weight of 422.94 g/mol. Its IUPAC name is (2R)-2-[[3-(3-chloro-2-methylphenyl)thieno[3,2-c]pyridin-4-yl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[[3-(3-chloro-2-methylphenyl)thieno[3,2-c]pyridin-4-yl]amino]-3-phenylpropanoic acid
PubChem CID135324310
Molecular FormulaC23H19ClN2O2S
Molecular Weight422.94 g/mol
Exact Mass422.09
IUPAC Name(2R)-2-[[3-(3-chloro-2-methylphenyl)thieno[3,2-c]pyridin-4-yl]amino]-3-phenylpropanoic acid
SMILESCc1c(Cl)cccc1-c1csc2ccnc(N[C@H](Cc3ccccc3)C(=O)O)c12
InChIInChI=1S/C23H19ClN2O2S/c1-14-16(8-5-9-18(14)24)17-13-29-20-10-11-25-22(21(17)20)26-19(23(27)28)12-15-6-3-2-4-7-15/h2-11,13,19H,12H2,1H3,(H,25,26)(H,27,28)/t19-/m1/s1
InChIKeySBEDZHTVTPDMPH-LJQANCHMSA-N
XLogP6.03
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.94
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[5-(3-chloro-2-methylphenyl)-7,8-dihydro-6H-pyrimido[5,4-b]pyrrolizin-4-yl]amino]-3-phenylpropanoic acid
CID 135322366
(2R)-2-[[5-(3,5-dichloro-4-hydroxy-2-methylphenyl)-6-ethylthieno[2,3-d]pyrimidin-4-yl]amino]-3-phenylpropanoic acid
CID 135340238
2-[[5-(3,5-dichloro-4-hydroxy-2-methylphenyl)-6-ethylthieno[2,3-d]pyrimidin-4-yl]amino]-3-phenylpropanoic acid
CID 135340241
2-(1-benzothiophen-3-ylamino)-3-phenylpropanoic acid
CID 174596084
(2R)-2-[(5-naphthalen-1-yl-6-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]-3-phenylpropanoic acid
CID 135340023
(2R)-2-[(6-ethyl-5-naphthalen-1-ylthieno[2,3-d]pyrimidin-4-yl)amino]-3-phenylpropanoic acid
CID 135340293
(2S)-3-(4-aminophenyl)-2-[(3-chloropyrazin-2-yl)amino]propanoic acid
CID 91566398
(2S)-2-[(2-chloro-5-ethoxycarbonylpyrimidin-4-yl)amino]-3-phenylpropanoic acid
CID 90837125
2-[(3-cyanocyclohepta[b]pyrrol-2-yl)amino]-3-phenylpropanoic acid
CID 10335962
2-[[4,6-bis[(1-carboxy-2-phenylethyl)amino]-1,3,5-triazin-2-yl]amino]-3-phenylpropanoic acid
CID 90051144
2-[[3-(4-chlorophenyl)-1,8-naphthyridin-2-yl]amino]-3-phenylpropanoic acid
CID 11729142
(2S)-2-[(5-chloro-2-methylpyrimidin-4-yl)amino]-3-phenylpropanamide
CID 135099263

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[3-(3-chloro-2-methylphenyl)thieno[3,2-c]pyridin-4-yl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2R)-2-[[3-(3-chloro-2-methylphenyl)thieno[3,2-c]pyridin-4-yl]amino]-3-phenylpropanoic acid (CID 135324310) is (2R)-2-[[3-(3-chloro-2-methylphenyl)thieno[3,2-c]pyridin-4-yl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2R)-2-[[3-(3-chloro-2-methylphenyl)thieno[3,2-c]pyridin-4-yl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2R)-2-[[3-(3-chloro-2-methylphenyl)thieno[3,2-c]pyridin-4-yl]amino]-3-phenylpropanoic acid is Cc1c(Cl)cccc1-c1csc2ccnc(N[C@H](Cc3ccccc3)C(=O)O)c12.
What is the InChIKey of (2R)-2-[[3-(3-chloro-2-methylphenyl)thieno[3,2-c]pyridin-4-yl]amino]-3-phenylpropanoic acid?
The InChIKey is SBEDZHTVTPDMPH-LJQANCHMSA-N. The full InChI is InChI=1S/C23H19ClN2O2S/c1-14-16(8-5-9-18(14)24)17-13-29-20-10-11-25-22(21(17)20)26-19(23(27)28)12-15-6-3-2-4-7-15/h2-11,13,19H,12H2,1H3,(H,25,26)(H,27,28)/t19-/m1/s1.
What are the key properties of (2R)-2-[[3-(3-chloro-2-methylphenyl)thieno[3,2-c]pyridin-4-yl]amino]-3-phenylpropanoic acid?
(2R)-2-[[3-(3-chloro-2-methylphenyl)thieno[3,2-c]pyridin-4-yl]amino]-3-phenylpropanoic acid has a molecular weight of 422.94 g/mol, XLogP of 6.03, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[3-(3-chloro-2-methylphenyl)thieno[3,2-c]pyridin-4-yl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 135324310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).