(2R)-2-[[5-(3-chloro-2-methylphenyl)-6-ethylthieno[2,3-d]pyrimidin-4-yl]amino]-3-(2-methoxyphenyl)propanoic acid

C25H24ClN3O3S — CID 155512545

IUPAC(2R)-2-[[5-(3-chloro-2-methylphenyl)-6-ethylthieno[2,3-d]pyrimidin-4-yl]amino]-3-(2-methoxyphenyl)propanoic acid
SMILESCCc1sc2ncnc(N[C@H](Cc3ccccc3OC)C(=O)O)c2c1-c1cccc(Cl)c1C
InChIInChI=1S/C25H24ClN3O3S/c1-4-20-21(16-9-7-10-17(26)14(16)2)22-23(27-13-28-24(22)33-20)29-18(25(30)31)12-15-8-5-6-11-19(15)32-3/h5-11,13,18H,4,12H2,1-3H3,(H,30,31)(H,27,28,29)/t18-/m1/s1
InChIKeyNMXPPJNMGXWERA-GOSISDBHSA-N
MW482.01 g/mol
LogP6.00
Rot. Bonds8

About (2R)-2-[[5-(3-chloro-2-methylphenyl)-6-ethylthieno[2,3-d]pyrimidin-4-yl]amino]-3-(2-methoxyphenyl)propanoic acid

(2R)-2-[[5-(3-chloro-2-methylphenyl)-6-ethylthieno[2,3-d]pyrimidin-4-yl]amino]-3-(2-methoxyphenyl)propanoic acid (PubChem CID 155512545) has the molecular formula C25H24ClN3O3S and a molecular weight of 482.01 g/mol. Its IUPAC name is (2R)-2-[[5-(3-chloro-2-methylphenyl)-6-ethylthieno[2,3-d]pyrimidin-4-yl]amino]-3-(2-methoxyphenyl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[5-(3-chloro-2-methylphenyl)-6-ethylthieno[2,3-d]pyrimidin-4-yl]amino]-3-(2-methoxyphenyl)propanoic acid
PubChem CID155512545
Molecular FormulaC25H24ClN3O3S
Molecular Weight482.01 g/mol
Exact Mass481.12
IUPAC Name(2R)-2-[[5-(3-chloro-2-methylphenyl)-6-ethylthieno[2,3-d]pyrimidin-4-yl]amino]-3-(2-methoxyphenyl)propanoic acid
SMILESCCc1sc2ncnc(N[C@H](Cc3ccccc3OC)C(=O)O)c2c1-c1cccc(Cl)c1C
InChIInChI=1S/C25H24ClN3O3S/c1-4-20-21(16-9-7-10-17(26)14(16)2)22-23(27-13-28-24(22)33-20)29-18(25(30)31)12-15-8-5-6-11-19(15)32-3/h5-11,13,18H,4,12H2,1-3H3,(H,30,31)(H,27,28,29)/t18-/m1/s1
InChIKeyNMXPPJNMGXWERA-GOSISDBHSA-N
XLogP6.00
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.01
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[5-(3-chloro-2-methylphenyl)-6-ethylthieno[2,3-d]pyrimidin-4-yl]amino]-3-(2-methoxyphenyl)propanoic acid?
The IUPAC name of (2R)-2-[[5-(3-chloro-2-methylphenyl)-6-ethylthieno[2,3-d]pyrimidin-4-yl]amino]-3-(2-methoxyphenyl)propanoic acid (CID 155512545) is (2R)-2-[[5-(3-chloro-2-methylphenyl)-6-ethylthieno[2,3-d]pyrimidin-4-yl]amino]-3-(2-methoxyphenyl)propanoic acid.
What is the SMILES notation for (2R)-2-[[5-(3-chloro-2-methylphenyl)-6-ethylthieno[2,3-d]pyrimidin-4-yl]amino]-3-(2-methoxyphenyl)propanoic acid?
The canonical SMILES for (2R)-2-[[5-(3-chloro-2-methylphenyl)-6-ethylthieno[2,3-d]pyrimidin-4-yl]amino]-3-(2-methoxyphenyl)propanoic acid is CCc1sc2ncnc(N[C@H](Cc3ccccc3OC)C(=O)O)c2c1-c1cccc(Cl)c1C.
What is the InChIKey of (2R)-2-[[5-(3-chloro-2-methylphenyl)-6-ethylthieno[2,3-d]pyrimidin-4-yl]amino]-3-(2-methoxyphenyl)propanoic acid?
The InChIKey is NMXPPJNMGXWERA-GOSISDBHSA-N. The full InChI is InChI=1S/C25H24ClN3O3S/c1-4-20-21(16-9-7-10-17(26)14(16)2)22-23(27-13-28-24(22)33-20)29-18(25(30)31)12-15-8-5-6-11-19(15)32-3/h5-11,13,18H,4,12H2,1-3H3,(H,30,31)(H,27,28,29)/t18-/m1/s1.
What are the key properties of (2R)-2-[[5-(3-chloro-2-methylphenyl)-6-ethylthieno[2,3-d]pyrimidin-4-yl]amino]-3-(2-methoxyphenyl)propanoic acid?
(2R)-2-[[5-(3-chloro-2-methylphenyl)-6-ethylthieno[2,3-d]pyrimidin-4-yl]amino]-3-(2-methoxyphenyl)propanoic acid has a molecular weight of 482.01 g/mol, XLogP of 6.00, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[5-(3-chloro-2-methylphenyl)-6-ethylthieno[2,3-d]pyrimidin-4-yl]amino]-3-(2-methoxyphenyl)propanoic acid is sourced from PubChem (CID 155512545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).