5-[2-[(2-chlorophenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]pentanoic acid

C18H17ClN2O3S2 — CID 5068363

IUPAC5-[2-[(2-chlorophenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]pentanoic acid
SMILESO=C(O)CCCCn1c(SCc2ccccc2Cl)nc2ccsc2c1=O
InChIInChI=1S/C18H17ClN2O3S2/c19-13-6-2-1-5-12(13)11-26-18-20-14-8-10-25-16(14)17(24)21(18)9-4-3-7-15(22)23/h1-2,5-6,8,10H,3-4,7,9,11H2,(H,22,23)
InChIKeyLYBMSWWYNFBKPP-UHFFFAOYSA-N
MW408.93 g/mol
LogP4.66
Rot. Bonds8

About 5-[2-[(2-chlorophenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]pentanoic acid

5-[2-[(2-chlorophenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]pentanoic acid (PubChem CID 5068363) has the molecular formula C18H17ClN2O3S2 and a molecular weight of 408.93 g/mol. Its IUPAC name is 5-[2-[(2-chlorophenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]pentanoic acid.

Molecular Properties

Compound Name5-[2-[(2-chlorophenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]pentanoic acid
PubChem CID5068363
Molecular FormulaC18H17ClN2O3S2
Molecular Weight408.93 g/mol
Exact Mass408.04
IUPAC Name5-[2-[(2-chlorophenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]pentanoic acid
SMILESO=C(O)CCCCn1c(SCc2ccccc2Cl)nc2ccsc2c1=O
InChIInChI=1S/C18H17ClN2O3S2/c19-13-6-2-1-5-12(13)11-26-18-20-14-8-10-25-16(14)17(24)21(18)9-4-3-7-15(22)23/h1-2,5-6,8,10H,3-4,7,9,11H2,(H,22,23)
InChIKeyLYBMSWWYNFBKPP-UHFFFAOYSA-N
XLogP4.66
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.93
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-((3-(2-chlorobenzyl)-4-oxo-3,4-dihydrothieno[3,2-d]pyrimidin-2-yl)thio)-N-(4-fluorobenzyl)acetamide
CID 15988372
2-[3-[(2-chlorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N,N-diethylacetamide
CID 3317215
N-[(2-Chlorophenyl)methyl]-2-({3-[(2-fluorophenyl)methyl]-4-oxo-3H,4H-thieno[3,2-D]pyrimidin-2-YL}sulfanyl)acetamide
CID 4129879
4-{[2-{[2-(4-chlorophenyl)-2-oxoethyl]thio}-4-oxothieno[3,2-d]pyrimidin-3(4H)-yl]methyl}cyclohexanecarboxylic acid
CID 4170433
N-[(2-Chlorophenyl)methyl]-2-({3-[(4-methylphenyl)methyl]-4-oxo-3H,4H-thieno[3,2-D]pyrimidin-2-YL}sulfanyl)acetamide
CID 3501900
3-[(2-Chlorophenyl)methyl]-2-[(3,3-dimethyl-2-oxobutyl)sulfanyl]-3H,4H-thieno[3,2-D]pyrimidin-4-one
CID 4061979
3-(Butan-2-YL)-2-{[(2-chloro-4-fluorophenyl)methyl]sulfanyl}-3H,4H-thieno[3,2-D]pyrimidin-4-one
CID 4524572
3-(Butan-2-YL)-2-{[(2-chloro-6-fluorophenyl)methyl]sulfanyl}-3H,4H-thieno[3,2-D]pyrimidin-4-one
CID 4997265
Methyl 2-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylpropanoate
CID 16274980
4-({2-[({[2-(4-Chlorophenyl)ethyl]carbamoyl}methyl)sulfanyl]-4-oxo-3H,4H-thieno[3,2-D]pyrimidin-3-YL}methyl)cyclohexane-1-carboxylic acid
CID 20917947
2-{[(2-Chloro-6-fluorophenyl)methyl]sulfanyl}-3-(3-methylbutyl)-3H,4H-thieno[3,2-D]pyrimidin-4-one
CID 3666949
2-[3-[(4-Fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetic acid
CID 4454209

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(2-chlorophenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]pentanoic acid?
The IUPAC name of 5-[2-[(2-chlorophenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]pentanoic acid (CID 5068363) is 5-[2-[(2-chlorophenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]pentanoic acid.
What is the SMILES notation for 5-[2-[(2-chlorophenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]pentanoic acid?
The canonical SMILES for 5-[2-[(2-chlorophenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]pentanoic acid is O=C(O)CCCCn1c(SCc2ccccc2Cl)nc2ccsc2c1=O.
What is the InChIKey of 5-[2-[(2-chlorophenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]pentanoic acid?
The InChIKey is LYBMSWWYNFBKPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O3S2/c19-13-6-2-1-5-12(13)11-26-18-20-14-8-10-25-16(14)17(24)21(18)9-4-3-7-15(22)23/h1-2,5-6,8,10H,3-4,7,9,11H2,(H,22,23).
What are the key properties of 5-[2-[(2-chlorophenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]pentanoic acid?
5-[2-[(2-chlorophenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]pentanoic acid has a molecular weight of 408.93 g/mol, XLogP of 4.66, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(2-chlorophenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]pentanoic acid is sourced from PubChem (CID 5068363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).