2-(3-amino-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2,3-dimethylcyclohexyl)acetamide

C22H26N4O2S2 — CID 4536882

IUPAC2-(3-amino-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2,3-dimethylcyclohexyl)acetamide
SMILESCC1CCCC(NC(=O)CSc2nc3scc(-c4ccccc4)c3c(=O)n2N)C1C
InChIInChI=1S/C22H26N4O2S2/c1-13-7-6-10-17(14(13)2)24-18(27)12-30-22-25-20-19(21(28)26(22)23)16(11-29-20)15-8-4-3-5-9-15/h3-5,8-9,11,13-14,17H,6-7,10,12,23H2,1-2H3,(H,24,27)
InChIKeyHSQOLYLVGJFANT-UHFFFAOYSA-N
MW442.61 g/mol
LogP3.87
Rot. Bonds5

About 2-(3-amino-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2,3-dimethylcyclohexyl)acetamide

2-(3-amino-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2,3-dimethylcyclohexyl)acetamide (PubChem CID 4536882) has the molecular formula C22H26N4O2S2 and a molecular weight of 442.61 g/mol. Its IUPAC name is 2-(3-amino-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2,3-dimethylcyclohexyl)acetamide.

Molecular Properties

Compound Name2-(3-amino-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2,3-dimethylcyclohexyl)acetamide
PubChem CID4536882
Molecular FormulaC22H26N4O2S2
Molecular Weight442.61 g/mol
Exact Mass442.15
IUPAC Name2-(3-amino-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2,3-dimethylcyclohexyl)acetamide
SMILESCC1CCCC(NC(=O)CSc2nc3scc(-c4ccccc4)c3c(=O)n2N)C1C
InChIInChI=1S/C22H26N4O2S2/c1-13-7-6-10-17(14(13)2)24-18(27)12-30-22-25-20-19(21(28)26(22)23)16(11-29-20)15-8-4-3-5-9-15/h3-5,8-9,11,13-14,17H,6-7,10,12,23H2,1-2H3,(H,24,27)
InChIKeyHSQOLYLVGJFANT-UHFFFAOYSA-N
XLogP3.87
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.61
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-(3-amino-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-methylacetamide
CID 3332160
2-(3-amino-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-phenylacetamide
CID 4664660
3-amino-2-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-5-phenylthieno[2,3-d]pyrimidin-4-one
CID 2619667
ethyl N-[2-(3-amino-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]carbamate
CID 3876669
2-(3-amino-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]acetamide
CID 98607059
N-[(1S,2R)-2-methylcyclohexyl]-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 7246640
2-(3-amino-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 2619649
2-(3-amino-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(4-fluorophenyl)methyl]acetamide
CID 2551427
3-amino-2-(2-methylpropylsulfanyl)-5-phenylthieno[2,3-d]pyrimidin-4-one
CID 7569857
2-(3-amino-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2,5-difluorophenyl)acetamide
CID 4026422
2-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]acetamide
CID 11923208
N-(2,3-dimethylcyclohexyl)-2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 18195140

Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2,3-dimethylcyclohexyl)acetamide?
The IUPAC name of 2-(3-amino-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2,3-dimethylcyclohexyl)acetamide (CID 4536882) is 2-(3-amino-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2,3-dimethylcyclohexyl)acetamide.
What is the SMILES notation for 2-(3-amino-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2,3-dimethylcyclohexyl)acetamide?
The canonical SMILES for 2-(3-amino-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2,3-dimethylcyclohexyl)acetamide is CC1CCCC(NC(=O)CSc2nc3scc(-c4ccccc4)c3c(=O)n2N)C1C.
What is the InChIKey of 2-(3-amino-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2,3-dimethylcyclohexyl)acetamide?
The InChIKey is HSQOLYLVGJFANT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2S2/c1-13-7-6-10-17(14(13)2)24-18(27)12-30-22-25-20-19(21(28)26(22)23)16(11-29-20)15-8-4-3-5-9-15/h3-5,8-9,11,13-14,17H,6-7,10,12,23H2,1-2H3,(H,24,27).
What are the key properties of 2-(3-amino-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2,3-dimethylcyclohexyl)acetamide?
2-(3-amino-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2,3-dimethylcyclohexyl)acetamide has a molecular weight of 442.61 g/mol, XLogP of 3.87, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2,3-dimethylcyclohexyl)acetamide is sourced from PubChem (CID 4536882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).