(3S)-1-[7-(3,4-dimethoxyphenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxylic acid

C20H21N3O5S — CID 136897069

IUPAC(3S)-1-[7-(3,4-dimethoxyphenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxylic acid
SMILESCOc1ccc(-c2csc3c(=O)[nH]c(N4CCC[C@H](C(=O)O)C4)nc23)cc1OC
InChIInChI=1S/C20H21N3O5S/c1-27-14-6-5-11(8-15(14)28-2)13-10-29-17-16(13)21-20(22-18(17)24)23-7-3-4-12(9-23)19(25)26/h5-6,8,10,12H,3-4,7,9H2,1-2H3,(H,25,26)(H,21,22,24)/t12-/m0/s1
InChIKeySJUVEQYWEBCKNL-LBPRGKRZSA-N
MW415.47 g/mol
LogP2.97
Rot. Bonds5

About (3S)-1-[7-(3,4-dimethoxyphenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxylic acid

(3S)-1-[7-(3,4-dimethoxyphenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxylic acid (PubChem CID 136897069) has the molecular formula C20H21N3O5S and a molecular weight of 415.47 g/mol. Its IUPAC name is (3S)-1-[7-(3,4-dimethoxyphenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[7-(3,4-dimethoxyphenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxylic acid
PubChem CID136897069
Molecular FormulaC20H21N3O5S
Molecular Weight415.47 g/mol
Exact Mass415.12
IUPAC Name(3S)-1-[7-(3,4-dimethoxyphenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxylic acid
SMILESCOc1ccc(-c2csc3c(=O)[nH]c(N4CCC[C@H](C(=O)O)C4)nc23)cc1OC
InChIInChI=1S/C20H21N3O5S/c1-27-14-6-5-11(8-15(14)28-2)13-10-29-17-16(13)21-20(22-18(17)24)23-7-3-4-12(9-23)19(25)26/h5-6,8,10,12H,3-4,7,9H2,1-2H3,(H,25,26)(H,21,22,24)/t12-/m0/s1
InChIKeySJUVEQYWEBCKNL-LBPRGKRZSA-N
XLogP2.97
TPSA104.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3S)-1-[7-(3,4-dimethoxyphenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

1-[7-(4-methylphenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]-N-propylpiperidine-3-carboxamide
CID 135631106
(3S)-1-[7-(2-methylphenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide
CID 136897077
(3S)-1-(4-oxo-7-phenyl-3H-thieno[3,2-d]pyrimidin-2-yl)-N-(2-pyrrolidin-1-ylethyl)piperidine-3-carboxamide
CID 136897031
(3R)-N-[(2R)-butan-2-yl]-1-[7-(4-methylphenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide
CID 136865171
N-[(3,5-difluorophenyl)methyl]-1-(4-oxo-7-phenyl-3H-thieno[3,2-d]pyrimidin-2-yl)piperidine-3-carboxamide
CID 135631078
(3S)-N-[(1R)-1-(4-fluorophenyl)ethyl]-1-[7-(4-methylphenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide
CID 136851808
(3S)-N-[(1S)-1-(4-fluorophenyl)ethyl]-1-[7-(4-methylphenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide
CID 136865181
N-(furan-2-ylmethyl)-1-[7-(4-methylphenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide
CID 135631129
N-[2-(cyclohexen-1-yl)ethyl]-1-(4-oxo-7-phenyl-3H-thieno[3,2-d]pyrimidin-2-yl)piperidine-3-carboxamide
CID 135631065
(3S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(4-oxo-7-phenyl-3H-thieno[3,2-d]pyrimidin-2-yl)piperidine-3-carboxamide
CID 136897009
N-(4-methylcyclohexyl)-1-[7-(2-methylphenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide
CID 135631182
1-(3,4-dimethoxyphenyl)piperidine-3-carboxylic acid
CID 82537806

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[7-(3,4-dimethoxyphenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[7-(3,4-dimethoxyphenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxylic acid (CID 136897069) is (3S)-1-[7-(3,4-dimethoxyphenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[7-(3,4-dimethoxyphenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[7-(3,4-dimethoxyphenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxylic acid is COc1ccc(-c2csc3c(=O)[nH]c(N4CCC[C@H](C(=O)O)C4)nc23)cc1OC.
What is the InChIKey of (3S)-1-[7-(3,4-dimethoxyphenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxylic acid?
The InChIKey is SJUVEQYWEBCKNL-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H21N3O5S/c1-27-14-6-5-11(8-15(14)28-2)13-10-29-17-16(13)21-20(22-18(17)24)23-7-3-4-12(9-23)19(25)26/h5-6,8,10,12H,3-4,7,9H2,1-2H3,(H,25,26)(H,21,22,24)/t12-/m0/s1.
What are the key properties of (3S)-1-[7-(3,4-dimethoxyphenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxylic acid?
(3S)-1-[7-(3,4-dimethoxyphenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxylic acid has a molecular weight of 415.47 g/mol, XLogP of 2.97, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[7-(3,4-dimethoxyphenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxylic acid is sourced from PubChem (CID 136897069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).