2-[3-[(2-chlorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide

C18H13ClN4O2S3 — CID 4050953

IUPAC2-[3-[(2-chlorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide
SMILESO=C(CSc1nc2ccsc2c(=O)n1Cc1ccccc1Cl)Nc1nccs1
InChIInChI=1S/C18H13ClN4O2S3/c19-12-4-2-1-3-11(12)9-23-16(25)15-13(5-7-26-15)21-18(23)28-10-14(24)22-17-20-6-8-27-17/h1-8H,9-10H2,(H,20,22,24)
InChIKeyOKXJEEVJGUEMSR-UHFFFAOYSA-N
MW448.98 g/mol
LogP4.35
Rot. Bonds6

About 2-[3-[(2-chlorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide

2-[3-[(2-chlorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 4050953) has the molecular formula C18H13ClN4O2S3 and a molecular weight of 448.98 g/mol. Its IUPAC name is 2-[3-[(2-chlorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[3-[(2-chlorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide
PubChem CID4050953
Molecular FormulaC18H13ClN4O2S3
Molecular Weight448.98 g/mol
Exact Mass447.99
IUPAC Name2-[3-[(2-chlorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide
SMILESO=C(CSc1nc2ccsc2c(=O)n1Cc1ccccc1Cl)Nc1nccs1
InChIInChI=1S/C18H13ClN4O2S3/c19-12-4-2-1-3-11(12)9-23-16(25)15-13(5-7-26-15)21-18(23)28-10-14(24)22-17-20-6-8-27-17/h1-8H,9-10H2,(H,20,22,24)
InChIKeyOKXJEEVJGUEMSR-UHFFFAOYSA-N
XLogP4.35
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.98
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-[(2-chlorophenyl)methyl]-2-(3,3-dimethyl-2-oxobutyl)sulfanylthieno[3,2-d]pyrimidin-4-one
CID 4061979
ethyl 4-[[2-[3-[(2-chlorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetyl]amino]benzoate
CID 3257873
N-(2-chloro-6-methylphenyl)-2-[3-[(2-methoxyphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 46921777
2-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-(3,4-dichlorophenyl)acetamide
CID 46921684
N-(3-chloro-4-methylphenyl)-2-[3-[(2-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 4129870
2-[4-oxo-3-[2-[4-oxo-2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylquinazolin-3-yl]ethyl]quinazolin-2-yl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide
CID 46370345
N-(2-chloro-5-fluorophenyl)-2-[3-[(2-methoxyphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 46921785
2-[1-[(2-chloro-6-fluorophenyl)methyl]benzimidazol-2-yl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide
CID 1470406
N-[(4-chlorophenyl)methyl]-2-[3-[(2-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 46922115
3-[(2-chlorophenyl)methyl]-2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanylthieno[3,2-d]pyrimidin-4-one
CID 22424400
N-(4-chloro-2-fluorophenyl)-2-[3-[(2-methoxyphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 46921743
2-(3-ethyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-phenylacetamide
CID 35198403

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2-chlorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide?
The IUPAC name of 2-[3-[(2-chlorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide (CID 4050953) is 2-[3-[(2-chlorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide.
What is the SMILES notation for 2-[3-[(2-chlorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide?
The canonical SMILES for 2-[3-[(2-chlorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide is O=C(CSc1nc2ccsc2c(=O)n1Cc1ccccc1Cl)Nc1nccs1.
What is the InChIKey of 2-[3-[(2-chlorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide?
The InChIKey is OKXJEEVJGUEMSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN4O2S3/c19-12-4-2-1-3-11(12)9-23-16(25)15-13(5-7-26-15)21-18(23)28-10-14(24)22-17-20-6-8-27-17/h1-8H,9-10H2,(H,20,22,24).
What are the key properties of 2-[3-[(2-chlorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide?
2-[3-[(2-chlorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 448.98 g/mol, XLogP of 4.35, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2-chlorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 4050953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).