N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide

C19H27N3O2S2 — CID 11892289

IUPACN-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide
SMILESCc1sc2nc(CSCC(=O)N[C@@H]3CCC[C@H](C)[C@@H]3C)[nH]c(=O)c2c1C
InChIInChI=1S/C19H27N3O2S2/c1-10-6-5-7-14(11(10)2)20-16(23)9-25-8-15-21-18(24)17-12(3)13(4)26-19(17)22-15/h10-11,14H,5-9H2,1-4H3,(H,20,23)(H,21,22,24)/t10-,11-,14+/m0/s1
InChIKeyPLRLFZYGMZUJNQ-COPLHBTASA-N
MW393.58 g/mol
LogP3.78
Rot. Bonds5

About N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide

N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide (PubChem CID 11892289) has the molecular formula C19H27N3O2S2 and a molecular weight of 393.58 g/mol. Its IUPAC name is N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide.

Molecular Properties

Compound NameN-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide
PubChem CID11892289
Molecular FormulaC19H27N3O2S2
Molecular Weight393.58 g/mol
Exact Mass393.15
IUPAC NameN-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide
SMILESCc1sc2nc(CSCC(=O)N[C@@H]3CCC[C@H](C)[C@@H]3C)[nH]c(=O)c2c1C
InChIInChI=1S/C19H27N3O2S2/c1-10-6-5-7-14(11(10)2)20-16(23)9-25-8-15-21-18(24)17-12(3)13(4)26-19(17)22-15/h10-11,14H,5-9H2,1-4H3,(H,20,23)(H,21,22,24)/t10-,11-,14+/m0/s1
InChIKeyPLRLFZYGMZUJNQ-COPLHBTASA-N
XLogP3.78
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.58
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide with MolForge

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Related Compounds

2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[[(1S,2R)-2-methylcyclohexyl]carbamoyl]acetamide
CID 7588734
2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 7250207
N-[(1S,2R)-2-methylcyclohexyl]-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide
CID 8928995
2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-propylacetamide
CID 7250211
2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[(2S)-pentan-2-yl]acetamide
CID 7247179
2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 2505388
N-[(1S,2S)-2-methylcyclohexyl]-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 7680409
2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)acetamide
CID 45495654
[2-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 11909583
N-(2-chloro-3-pyridinyl)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide
CID 7250157
2-[[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 7247210
N-[4-(dimethylamino)phenyl]-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide
CID 7588684

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide?
The IUPAC name of N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide (CID 11892289) is N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide.
What is the SMILES notation for N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide?
The canonical SMILES for N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide is Cc1sc2nc(CSCC(=O)N[C@@H]3CCC[C@H](C)[C@@H]3C)[nH]c(=O)c2c1C.
What is the InChIKey of N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide?
The InChIKey is PLRLFZYGMZUJNQ-COPLHBTASA-N. The full InChI is InChI=1S/C19H27N3O2S2/c1-10-6-5-7-14(11(10)2)20-16(23)9-25-8-15-21-18(24)17-12(3)13(4)26-19(17)22-15/h10-11,14H,5-9H2,1-4H3,(H,20,23)(H,21,22,24)/t10-,11-,14+/m0/s1.
What are the key properties of N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide?
N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide has a molecular weight of 393.58 g/mol, XLogP of 3.78, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide is sourced from PubChem (CID 11892289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).