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

C19H20ClN3O2S2 — CID 95186099

IUPAC2-[3-[(2R)-butan-2-yl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-[(2-chlorophenyl)methyl]acetamide
SMILESCC[C@@H](C)n1c(SCC(=O)NCc2ccccc2Cl)nc2ccsc2c1=O
InChIInChI=1S/C19H20ClN3O2S2/c1-3-12(2)23-18(25)17-15(8-9-26-17)22-19(23)27-11-16(24)21-10-13-6-4-5-7-14(13)20/h4-9,12H,3,10-11H2,1-2H3,(H,21,24)/t12-/m1/s1
InChIKeyZDUISYDXDGMPAP-GFCCVEGCSA-N
MW421.98 g/mol
LogP4.49
Rot. Bonds7

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

2-[3-[(2R)-butan-2-yl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-[(2-chlorophenyl)methyl]acetamide (PubChem CID 95186099) has the molecular formula C19H20ClN3O2S2 and a molecular weight of 421.98 g/mol. Its IUPAC name is 2-[3-[(2R)-butan-2-yl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-[(2-chlorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[3-[(2R)-butan-2-yl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-[(2-chlorophenyl)methyl]acetamide
PubChem CID95186099
Molecular FormulaC19H20ClN3O2S2
Molecular Weight421.98 g/mol
Exact Mass421.07
IUPAC Name2-[3-[(2R)-butan-2-yl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-[(2-chlorophenyl)methyl]acetamide
SMILESCC[C@@H](C)n1c(SCC(=O)NCc2ccccc2Cl)nc2ccsc2c1=O
InChIInChI=1S/C19H20ClN3O2S2/c1-3-12(2)23-18(25)17-15(8-9-26-17)22-19(23)27-11-16(24)21-10-13-6-4-5-7-14(13)20/h4-9,12H,3,10-11H2,1-2H3,(H,21,24)/t12-/m1/s1
InChIKeyZDUISYDXDGMPAP-GFCCVEGCSA-N
XLogP4.49
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.98
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-[(2R)-butan-2-yl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(2-chloro-4-methylphenyl)acetamide
CID 95186071
2-[3-[(2R)-butan-2-yl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide
CID 95186087
2-(3-butan-2-yl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-(3-methoxyphenyl)acetamide
CID 4524569
2-[3-[(2-chlorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide
CID 4050953
N-[(2,3-dimethoxyphenyl)methyl]-2-(4-oxo-3-phenylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide
CID 46923743
3-[(2-chlorophenyl)methyl]-2-(3,3-dimethyl-2-oxobutyl)sulfanylthieno[3,2-d]pyrimidin-4-one
CID 4061979
N-[(4-chlorophenyl)methyl]-2-[3-[(2-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 46922115
ethyl 4-[[2-[3-[(2-chlorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetyl]amino]benzoate
CID 3257873
2-(3-butan-2-yl-4-oxoquinazolin-2-yl)sulfanyl-N-propan-2-ylacetamide
CID 4813828
2-[[2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-N-propylacetamide
CID 8807558
2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-phenylacetamide
CID 2624390
N-benzyl-2-[[3-[(2R)-butan-2-yl]-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 95182475

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2R)-butan-2-yl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-[(2-chlorophenyl)methyl]acetamide?
The IUPAC name of 2-[3-[(2R)-butan-2-yl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-[(2-chlorophenyl)methyl]acetamide (CID 95186099) is 2-[3-[(2R)-butan-2-yl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-[(2-chlorophenyl)methyl]acetamide.
What is the SMILES notation for 2-[3-[(2R)-butan-2-yl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-[(2-chlorophenyl)methyl]acetamide?
The canonical SMILES for 2-[3-[(2R)-butan-2-yl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-[(2-chlorophenyl)methyl]acetamide is CC[C@@H](C)n1c(SCC(=O)NCc2ccccc2Cl)nc2ccsc2c1=O.
What is the InChIKey of 2-[3-[(2R)-butan-2-yl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-[(2-chlorophenyl)methyl]acetamide?
The InChIKey is ZDUISYDXDGMPAP-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H20ClN3O2S2/c1-3-12(2)23-18(25)17-15(8-9-26-17)22-19(23)27-11-16(24)21-10-13-6-4-5-7-14(13)20/h4-9,12H,3,10-11H2,1-2H3,(H,21,24)/t12-/m1/s1.
What are the key properties of 2-[3-[(2R)-butan-2-yl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-[(2-chlorophenyl)methyl]acetamide?
2-[3-[(2R)-butan-2-yl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-[(2-chlorophenyl)methyl]acetamide has a molecular weight of 421.98 g/mol, XLogP of 4.49, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2R)-butan-2-yl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-[(2-chlorophenyl)methyl]acetamide is sourced from PubChem (CID 95186099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).