2-(3-cyclohexyl-5-cyclopropyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide

C22H29N3O4S3 — CID 40903390

IUPAC2-(3-cyclohexyl-5-cyclopropyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide
SMILESCN(C(=O)CSc1nc2scc(C3CC3)c2c(=O)n1C1CCCCC1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C22H29N3O4S3/c1-24(16-9-10-32(28,29)13-16)18(26)12-31-22-23-20-19(17(11-30-20)14-7-8-14)21(27)25(22)15-5-3-2-4-6-15/h11,14-16H,2-10,12-13H2,1H3/t16-/m1/s1
InChIKeyCDHZCXOWSOKBKB-MRXNPFEDSA-N
MW495.69 g/mol
LogP3.58
Rot. Bonds6

About 2-(3-cyclohexyl-5-cyclopropyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide

2-(3-cyclohexyl-5-cyclopropyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide (PubChem CID 40903390) has the molecular formula C22H29N3O4S3 and a molecular weight of 495.69 g/mol. Its IUPAC name is 2-(3-cyclohexyl-5-cyclopropyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-(3-cyclohexyl-5-cyclopropyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide
PubChem CID40903390
Molecular FormulaC22H29N3O4S3
Molecular Weight495.69 g/mol
Exact Mass495.13
IUPAC Name2-(3-cyclohexyl-5-cyclopropyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide
SMILESCN(C(=O)CSc1nc2scc(C3CC3)c2c(=O)n1C1CCCCC1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C22H29N3O4S3/c1-24(16-9-10-32(28,29)13-16)18(26)12-31-22-23-20-19(17(11-30-20)14-7-8-14)21(27)25(22)15-5-3-2-4-6-15/h11,14-16H,2-10,12-13H2,1H3/t16-/m1/s1
InChIKeyCDHZCXOWSOKBKB-MRXNPFEDSA-N
XLogP3.58
TPSA89.34 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.69
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-(3-cyclohexyl-5-cyclopropyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide with MolForge

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Related Compounds

N-(1,3-benzodioxol-5-yl)-2-(3-cyclohexyl-5-cyclopropyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 4790632
N-cyclohexyl-2-[(3-cyclopentyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-methylacetamide
CID 2417561
2-[3-benzyl-5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 3985186
2-(5,6-dimethyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide
CID 40903383
2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide
CID 8722642
N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-[(4-oxo-3-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 40903359
2-[[(7S)-3-(4-chlorophenyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide
CID 6599719
N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide
CID 7877113
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 4838569
N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide
CID 9329761
N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide
CID 9329760
N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 7923577

Frequently Asked Questions

What is the IUPAC name of 2-(3-cyclohexyl-5-cyclopropyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide?
The IUPAC name of 2-(3-cyclohexyl-5-cyclopropyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide (CID 40903390) is 2-(3-cyclohexyl-5-cyclopropyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide.
What is the SMILES notation for 2-(3-cyclohexyl-5-cyclopropyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide?
The canonical SMILES for 2-(3-cyclohexyl-5-cyclopropyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide is CN(C(=O)CSc1nc2scc(C3CC3)c2c(=O)n1C1CCCCC1)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of 2-(3-cyclohexyl-5-cyclopropyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide?
The InChIKey is CDHZCXOWSOKBKB-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H29N3O4S3/c1-24(16-9-10-32(28,29)13-16)18(26)12-31-22-23-20-19(17(11-30-20)14-7-8-14)21(27)25(22)15-5-3-2-4-6-15/h11,14-16H,2-10,12-13H2,1H3/t16-/m1/s1.
What are the key properties of 2-(3-cyclohexyl-5-cyclopropyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide?
2-(3-cyclohexyl-5-cyclopropyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide has a molecular weight of 495.69 g/mol, XLogP of 3.58, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyclohexyl-5-cyclopropyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide is sourced from PubChem (CID 40903390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).