2-(3-benzyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(2R)-pentan-2-yl]acetamide

C22H27N3O2S2 — CID 2586603

IUPAC2-(3-benzyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(2R)-pentan-2-yl]acetamide
SMILESCCC[C@@H](C)NC(=O)CSc1nc2sc(C)c(C)c2c(=O)n1Cc1ccccc1
InChIInChI=1S/C22H27N3O2S2/c1-5-9-14(2)23-18(26)13-28-22-24-20-19(15(3)16(4)29-20)21(27)25(22)12-17-10-7-6-8-11-17/h6-8,10-11,14H,5,9,12-13H2,1-4H3,(H,23,26)/t14-/m1/s1
InChIKeyOCHQXYUUQILSLQ-CQSZACIVSA-N
MW429.61 g/mol
LogP4.52
Rot. Bonds8

About 2-(3-benzyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(2R)-pentan-2-yl]acetamide

2-(3-benzyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(2R)-pentan-2-yl]acetamide (PubChem CID 2586603) has the molecular formula C22H27N3O2S2 and a molecular weight of 429.61 g/mol. Its IUPAC name is 2-(3-benzyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(2R)-pentan-2-yl]acetamide.

Molecular Properties

Compound Name2-(3-benzyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(2R)-pentan-2-yl]acetamide
PubChem CID2586603
Molecular FormulaC22H27N3O2S2
Molecular Weight429.61 g/mol
Exact Mass429.15
IUPAC Name2-(3-benzyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(2R)-pentan-2-yl]acetamide
SMILESCCC[C@@H](C)NC(=O)CSc1nc2sc(C)c(C)c2c(=O)n1Cc1ccccc1
InChIInChI=1S/C22H27N3O2S2/c1-5-9-14(2)23-18(26)13-28-22-24-20-19(15(3)16(4)29-20)21(27)25(22)12-17-10-7-6-8-11-17/h6-8,10-11,14H,5,9,12-13H2,1-4H3,(H,23,26)/t14-/m1/s1
InChIKeyOCHQXYUUQILSLQ-CQSZACIVSA-N
XLogP4.52
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.61
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(4-phenylbutan-2-yl)acetamide
CID 42980283
2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(1S)-1-phenylethyl]acetamide
CID 2492013
2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-heptan-2-ylacetamide
CID 78682808
2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-[(2S)-pentan-2-yl]acetamide
CID 2608241
N-[(2R)-butan-2-yl]-2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 2491812
N-(4-acetylphenyl)-2-(3-benzyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 2080880
N-[(2R)-butan-2-yl]-2-(5,6-dimethyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 2589708
N-[(2S)-butan-2-yl]-2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 2589498
N-[1-(2-chlorophenyl)ethyl]-2-[5,6-dimethyl-4-oxo-3-(pyridin-2-ylmethyl)thieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
CID 60549540
N-(2-benzylphenyl)-2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 41032920
2-[5,6-dimethyl-4-oxo-3-(pyridin-2-ylmethyl)thieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(propan-2-ylcarbamoyl)acetamide
CID 55919814
ethyl 3-benzyl-2-[2-(benzylamino)-2-oxoethyl]sulfanyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 126479156

Frequently Asked Questions

What is the IUPAC name of 2-(3-benzyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(2R)-pentan-2-yl]acetamide?
The IUPAC name of 2-(3-benzyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(2R)-pentan-2-yl]acetamide (CID 2586603) is 2-(3-benzyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(2R)-pentan-2-yl]acetamide.
What is the SMILES notation for 2-(3-benzyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(2R)-pentan-2-yl]acetamide?
The canonical SMILES for 2-(3-benzyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(2R)-pentan-2-yl]acetamide is CCC[C@@H](C)NC(=O)CSc1nc2sc(C)c(C)c2c(=O)n1Cc1ccccc1.
What is the InChIKey of 2-(3-benzyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(2R)-pentan-2-yl]acetamide?
The InChIKey is OCHQXYUUQILSLQ-CQSZACIVSA-N. The full InChI is InChI=1S/C22H27N3O2S2/c1-5-9-14(2)23-18(26)13-28-22-24-20-19(15(3)16(4)29-20)21(27)25(22)12-17-10-7-6-8-11-17/h6-8,10-11,14H,5,9,12-13H2,1-4H3,(H,23,26)/t14-/m1/s1.
What are the key properties of 2-(3-benzyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(2R)-pentan-2-yl]acetamide?
2-(3-benzyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(2R)-pentan-2-yl]acetamide has a molecular weight of 429.61 g/mol, XLogP of 4.52, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(2R)-pentan-2-yl]acetamide is sourced from PubChem (CID 2586603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).