N-(1,3-benzodioxol-5-yl)-2-(3-cyclohexyl-5-cyclopropyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide

C24H25N3O4S2 — CID 4790632

IUPACN-(1,3-benzodioxol-5-yl)-2-(3-cyclohexyl-5-cyclopropyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
SMILESO=C(CSc1nc2scc(C3CC3)c2c(=O)n1C1CCCCC1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C24H25N3O4S2/c28-20(25-15-8-9-18-19(10-15)31-13-30-18)12-33-24-26-22-21(17(11-32-22)14-6-7-14)23(29)27(24)16-4-2-1-3-5-16/h8-11,14,16H,1-7,12-13H2,(H,25,28)
InChIKeyUKGJMAPTHJCIAZ-UHFFFAOYSA-N
MW483.62 g/mol
LogP5.30
Rot. Bonds6

About N-(1,3-benzodioxol-5-yl)-2-(3-cyclohexyl-5-cyclopropyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide

N-(1,3-benzodioxol-5-yl)-2-(3-cyclohexyl-5-cyclopropyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide (PubChem CID 4790632) has the molecular formula C24H25N3O4S2 and a molecular weight of 483.62 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-(3-cyclohexyl-5-cyclopropyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-(3-cyclohexyl-5-cyclopropyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
PubChem CID4790632
Molecular FormulaC24H25N3O4S2
Molecular Weight483.62 g/mol
Exact Mass483.13
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-(3-cyclohexyl-5-cyclopropyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
SMILESO=C(CSc1nc2scc(C3CC3)c2c(=O)n1C1CCCCC1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C24H25N3O4S2/c28-20(25-15-8-9-18-19(10-15)31-13-30-18)12-33-24-26-22-21(17(11-32-22)14-6-7-14)23(29)27(24)16-4-2-1-3-5-16/h8-11,14,16H,1-7,12-13H2,(H,25,28)
InChIKeyUKGJMAPTHJCIAZ-UHFFFAOYSA-N
XLogP5.30
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.62
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(1,3-benzodioxol-5-yl)-2-(1-cyclopentyl-4,5-dimethylimidazol-2-yl)sulfanylacetamide
CID 7492194
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
2-(5-cyclopropyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(3,5-dimethoxyphenyl)acetamide
CID 16541941
N-(1,3-benzodioxol-5-yl)-2-(4-oxo-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 2239086
N-(1,3-benzodioxol-5-yl)-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7649402
N-(1,3-benzodioxol-5-yl)-2-[5-(5-methylfuran-2-yl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
CID 1045475
N-(1,3-benzodioxol-5-yl)-2-(1-cyclopropyltetrazol-5-yl)sulfanylacetamide
CID 9204376
2-(5-cyclopropyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2,6-diethylphenyl)acetamide
CID 16541923
N-(1,3-benzodioxol-5-yl)-2-[3-(2,5-dimethylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 50926361
N-(1,3-benzodioxol-5-yl)-3-(1-cyclohexyltetrazol-5-yl)sulfanylpropanamide
CID 46403946
N-(1,3-benzodioxol-5-yl)-2-[(11-benzyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide
CID 2415560
2-[(3-cyclopentyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(3-sulfamoylphenyl)acetamide
CID 3939847

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-(3-cyclohexyl-5-cyclopropyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-(3-cyclohexyl-5-cyclopropyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide (CID 4790632) is N-(1,3-benzodioxol-5-yl)-2-(3-cyclohexyl-5-cyclopropyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-(3-cyclohexyl-5-cyclopropyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-(3-cyclohexyl-5-cyclopropyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide is O=C(CSc1nc2scc(C3CC3)c2c(=O)n1C1CCCCC1)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-(3-cyclohexyl-5-cyclopropyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide?
The InChIKey is UKGJMAPTHJCIAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O4S2/c28-20(25-15-8-9-18-19(10-15)31-13-30-18)12-33-24-26-22-21(17(11-32-22)14-6-7-14)23(29)27(24)16-4-2-1-3-5-16/h8-11,14,16H,1-7,12-13H2,(H,25,28).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-(3-cyclohexyl-5-cyclopropyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide?
N-(1,3-benzodioxol-5-yl)-2-(3-cyclohexyl-5-cyclopropyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide has a molecular weight of 483.62 g/mol, XLogP of 5.30, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-(3-cyclohexyl-5-cyclopropyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide is sourced from PubChem (CID 4790632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).