3-[5-(4-chloro-3-methylphenyl)-6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoic acid

C18H17ClN2O3S — CID 28900858

IUPAC3-[5-(4-chloro-3-methylphenyl)-6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoic acid
SMILESCCc1sc2ncn(CCC(=O)O)c(=O)c2c1-c1ccc(Cl)c(C)c1
InChIInChI=1S/C18H17ClN2O3S/c1-3-13-15(11-4-5-12(19)10(2)8-11)16-17(25-13)20-9-21(18(16)24)7-6-14(22)23/h4-5,8-9H,3,6-7H2,1-2H3,(H,22,23)
InChIKeySAGPPJXSLOPBNC-UHFFFAOYSA-N
MW376.87 g/mol
LogP4.12
Rot. Bonds5

About 3-[5-(4-chloro-3-methylphenyl)-6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoic acid

3-[5-(4-chloro-3-methylphenyl)-6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoic acid (PubChem CID 28900858) has the molecular formula C18H17ClN2O3S and a molecular weight of 376.87 g/mol. Its IUPAC name is 3-[5-(4-chloro-3-methylphenyl)-6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-(4-chloro-3-methylphenyl)-6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoic acid
PubChem CID28900858
Molecular FormulaC18H17ClN2O3S
Molecular Weight376.87 g/mol
Exact Mass376.06
IUPAC Name3-[5-(4-chloro-3-methylphenyl)-6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoic acid
SMILESCCc1sc2ncn(CCC(=O)O)c(=O)c2c1-c1ccc(Cl)c(C)c1
InChIInChI=1S/C18H17ClN2O3S/c1-3-13-15(11-4-5-12(19)10(2)8-11)16-17(25-13)20-9-21(18(16)24)7-6-14(22)23/h4-5,8-9H,3,6-7H2,1-2H3,(H,22,23)
InChIKeySAGPPJXSLOPBNC-UHFFFAOYSA-N
XLogP4.12
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.87
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[5-(4-methoxy-3-methylphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoic acid
CID 28900889
3-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)propanoic acid
CID 9122815
2-[5-(4-chloro-3-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetic acid
CID 28899617
3-benzyl-5-(4-bromophenyl)-6-ethylthieno[2,3-d]pyrimidin-4-one
CID 23411006
2-[5-(4-bromophenyl)-6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N,N-diethylacetamide
CID 23410605
5-(4-bromophenyl)-6-ethyl-3-(2-methylprop-2-enyl)thieno[2,3-d]pyrimidin-4-one
CID 23411731
2-benzyl-5-(4-chloro-3-methylphenyl)-6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 28890552
2-[5-(4-bromophenyl)-6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2-methylphenyl)acetamide
CID 23409364
2-[5-(4-chloro-3-methylphenyl)-2,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetic acid
CID 28898384
2-[5-(4-bromophenyl)-6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(3-chloro-4-methoxyphenyl)acetamide
CID 23409468
N'-acetyl-2-[5-(4-bromophenyl)-6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetohydrazide
CID 23410252
5-(4-bromophenyl)-6-ethyl-3-[2-(4-methoxyphenoxy)ethyl]thieno[2,3-d]pyrimidin-4-one
CID 23411459

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-chloro-3-methylphenyl)-6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoic acid?
The IUPAC name of 3-[5-(4-chloro-3-methylphenyl)-6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoic acid (CID 28900858) is 3-[5-(4-chloro-3-methylphenyl)-6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[5-(4-chloro-3-methylphenyl)-6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoic acid?
The canonical SMILES for 3-[5-(4-chloro-3-methylphenyl)-6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoic acid is CCc1sc2ncn(CCC(=O)O)c(=O)c2c1-c1ccc(Cl)c(C)c1.
What is the InChIKey of 3-[5-(4-chloro-3-methylphenyl)-6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoic acid?
The InChIKey is SAGPPJXSLOPBNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O3S/c1-3-13-15(11-4-5-12(19)10(2)8-11)16-17(25-13)20-9-21(18(16)24)7-6-14(22)23/h4-5,8-9H,3,6-7H2,1-2H3,(H,22,23).
What are the key properties of 3-[5-(4-chloro-3-methylphenyl)-6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoic acid?
3-[5-(4-chloro-3-methylphenyl)-6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoic acid has a molecular weight of 376.87 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-chloro-3-methylphenyl)-6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoic acid is sourced from PubChem (CID 28900858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).