4-[3-[[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]phenoxy]piperidine-1-carboxylic acid

C25H22ClN3O4S — CID 68712260

IUPAC4-[3-[[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]phenoxy]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(Oc2cccc(Cn3cnc4cc(-c5ccc(Cl)cc5)sc4c3=O)c2)CC1
InChIInChI=1S/C25H22ClN3O4S/c26-18-6-4-17(5-7-18)22-13-21-23(34-22)24(30)29(15-27-21)14-16-2-1-3-20(12-16)33-19-8-10-28(11-9-19)25(31)32/h1-7,12-13,15,19H,8-11,14H2,(H,31,32)
InChIKeyJFTMXQWJCKCFPU-UHFFFAOYSA-N
MW495.99 g/mol
LogP5.35
Rot. Bonds5

About 4-[3-[[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]phenoxy]piperidine-1-carboxylic acid

4-[3-[[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]phenoxy]piperidine-1-carboxylic acid (PubChem CID 68712260) has the molecular formula C25H22ClN3O4S and a molecular weight of 495.99 g/mol. Its IUPAC name is 4-[3-[[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]phenoxy]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[3-[[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]phenoxy]piperidine-1-carboxylic acid
PubChem CID68712260
Molecular FormulaC25H22ClN3O4S
Molecular Weight495.99 g/mol
Exact Mass495.10
IUPAC Name4-[3-[[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]phenoxy]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(Oc2cccc(Cn3cnc4cc(-c5ccc(Cl)cc5)sc4c3=O)c2)CC1
InChIInChI=1S/C25H22ClN3O4S/c26-18-6-4-17(5-7-18)22-13-21-23(34-22)24(30)29(15-27-21)14-16-2-1-3-20(12-16)33-19-8-10-28(11-9-19)25(31)32/h1-7,12-13,15,19H,8-11,14H2,(H,31,32)
InChIKeyJFTMXQWJCKCFPU-UHFFFAOYSA-N
XLogP5.35
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.99
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[3-[[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]phenoxy]piperidine-1-carboxylic acid with MolForge

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Related Compounds

6-(4-chlorophenyl)-3-[[3-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]methyl]thieno[3,2-d]pyrimidin-4-one
CID 24786073
6-(4-chlorophenyl)-3-[[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]methyl]thieno[3,2-d]pyrimidin-4-one
CID 24786069
6-(3-methoxyphenyl)-3-[(3-methoxyphenyl)methyl]thieno[3,2-d]pyrimidin-4-one
CID 102232676
methyl 2-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]acetate
CID 17403488
4-(3-chlorophenoxy)piperidine-1-carboxylic acid
CID 22353407
2-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-[(1R)-1-cyclopropylethyl]acetamide
CID 8626048
3-(2-phenoxyethyl)-6-phenylthieno[3,2-d]pyrimidin-4-one
CID 51111918
2-[[2-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]acetyl]amino]-N-methylacetamide
CID 8626032
1-[(4-chlorophenyl)methyl]-6-(4-phenoxyphenyl)thieno[3,2-d]pyrimidin-4-one
CID 51348422
6-(4-methoxyphenyl)-3-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]thieno[3,2-d]pyrimidin-4-one
CID 7636696
1-[[4-[2-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]ethyl]phenyl]methyl]-1,3,3-trimethylurea
CID 59239849
1-[(4-chlorophenyl)methyl]-6-[4-(phenoxymethyl)phenyl]thieno[3,2-d]pyrimidin-4-one
CID 86652120

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]phenoxy]piperidine-1-carboxylic acid?
The IUPAC name of 4-[3-[[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]phenoxy]piperidine-1-carboxylic acid (CID 68712260) is 4-[3-[[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]phenoxy]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[3-[[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]phenoxy]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[3-[[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]phenoxy]piperidine-1-carboxylic acid is O=C(O)N1CCC(Oc2cccc(Cn3cnc4cc(-c5ccc(Cl)cc5)sc4c3=O)c2)CC1.
What is the InChIKey of 4-[3-[[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]phenoxy]piperidine-1-carboxylic acid?
The InChIKey is JFTMXQWJCKCFPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN3O4S/c26-18-6-4-17(5-7-18)22-13-21-23(34-22)24(30)29(15-27-21)14-16-2-1-3-20(12-16)33-19-8-10-28(11-9-19)25(31)32/h1-7,12-13,15,19H,8-11,14H2,(H,31,32).
What are the key properties of 4-[3-[[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]phenoxy]piperidine-1-carboxylic acid?
4-[3-[[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]phenoxy]piperidine-1-carboxylic acid has a molecular weight of 495.99 g/mol, XLogP of 5.35, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]phenoxy]piperidine-1-carboxylic acid is sourced from PubChem (CID 68712260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).