(2R)-2-[[5-(3-chloro-2-methylphenyl)-6-prop-1-en-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-3-phenylpropanoic acid

C25H22ClN3O2S — CID 155530563

IUPAC(2R)-2-[[5-(3-chloro-2-methylphenyl)-6-prop-1-en-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-3-phenylpropanoic acid
SMILESC=C(C)c1sc2ncnc(N[C@H](Cc3ccccc3)C(=O)O)c2c1-c1cccc(Cl)c1C
InChIInChI=1S/C25H22ClN3O2S/c1-14(2)22-20(17-10-7-11-18(26)15(17)3)21-23(27-13-28-24(21)32-22)29-19(25(30)31)12-16-8-5-4-6-9-16/h4-11,13,19H,1,12H2,2-3H3,(H,30,31)(H,27,28,29)/t19-/m1/s1
InChIKeyVWGHDJKYTHUPAS-LJQANCHMSA-N
MW463.99 g/mol
LogP6.46
Rot. Bonds7

About (2R)-2-[[5-(3-chloro-2-methylphenyl)-6-prop-1-en-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-3-phenylpropanoic acid

(2R)-2-[[5-(3-chloro-2-methylphenyl)-6-prop-1-en-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-3-phenylpropanoic acid (PubChem CID 155530563) has the molecular formula C25H22ClN3O2S and a molecular weight of 463.99 g/mol. Its IUPAC name is (2R)-2-[[5-(3-chloro-2-methylphenyl)-6-prop-1-en-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[[5-(3-chloro-2-methylphenyl)-6-prop-1-en-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-3-phenylpropanoic acid
PubChem CID155530563
Molecular FormulaC25H22ClN3O2S
Molecular Weight463.99 g/mol
Exact Mass463.11
IUPAC Name(2R)-2-[[5-(3-chloro-2-methylphenyl)-6-prop-1-en-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-3-phenylpropanoic acid
SMILESC=C(C)c1sc2ncnc(N[C@H](Cc3ccccc3)C(=O)O)c2c1-c1cccc(Cl)c1C
InChIInChI=1S/C25H22ClN3O2S/c1-14(2)22-20(17-10-7-11-18(26)15(17)3)21-23(27-13-28-24(21)32-22)29-19(25(30)31)12-16-8-5-4-6-9-16/h4-11,13,19H,1,12H2,2-3H3,(H,30,31)(H,27,28,29)/t19-/m1/s1
InChIKeyVWGHDJKYTHUPAS-LJQANCHMSA-N
XLogP6.46
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.99
LogP ≤ 56.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[5-(3-chloro-2-methylphenyl)-6-prop-1-en-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2R)-2-[[5-(3-chloro-2-methylphenyl)-6-prop-1-en-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-3-phenylpropanoic acid (CID 155530563) is (2R)-2-[[5-(3-chloro-2-methylphenyl)-6-prop-1-en-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2R)-2-[[5-(3-chloro-2-methylphenyl)-6-prop-1-en-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2R)-2-[[5-(3-chloro-2-methylphenyl)-6-prop-1-en-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-3-phenylpropanoic acid is C=C(C)c1sc2ncnc(N[C@H](Cc3ccccc3)C(=O)O)c2c1-c1cccc(Cl)c1C.
What is the InChIKey of (2R)-2-[[5-(3-chloro-2-methylphenyl)-6-prop-1-en-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-3-phenylpropanoic acid?
The InChIKey is VWGHDJKYTHUPAS-LJQANCHMSA-N. The full InChI is InChI=1S/C25H22ClN3O2S/c1-14(2)22-20(17-10-7-11-18(26)15(17)3)21-23(27-13-28-24(21)32-22)29-19(25(30)31)12-16-8-5-4-6-9-16/h4-11,13,19H,1,12H2,2-3H3,(H,30,31)(H,27,28,29)/t19-/m1/s1.
What are the key properties of (2R)-2-[[5-(3-chloro-2-methylphenyl)-6-prop-1-en-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-3-phenylpropanoic acid?
(2R)-2-[[5-(3-chloro-2-methylphenyl)-6-prop-1-en-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-3-phenylpropanoic acid has a molecular weight of 463.99 g/mol, XLogP of 6.46, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[5-(3-chloro-2-methylphenyl)-6-prop-1-en-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 155530563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).