2-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(3-methylbutyl)acetamide

C21H23N3O4S2 — CID 4693203

IUPAC2-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(3-methylbutyl)acetamide
SMILESCC(C)CCNC(=O)CSc1nc2ccsc2c(=O)n1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C21H23N3O4S2/c1-13(2)5-7-22-18(25)11-30-21-23-15-6-8-29-19(15)20(26)24(21)10-14-3-4-16-17(9-14)28-12-27-16/h3-4,6,8-9,13H,5,7,10-12H2,1-2H3,(H,22,25)
InChIKeyDVSPDKOXNYNTNT-UHFFFAOYSA-N
MW445.57 g/mol
LogP3.49
Rot. Bonds8

About 2-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(3-methylbutyl)acetamide

2-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(3-methylbutyl)acetamide (PubChem CID 4693203) has the molecular formula C21H23N3O4S2 and a molecular weight of 445.57 g/mol. Its IUPAC name is 2-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(3-methylbutyl)acetamide.

Molecular Properties

Compound Name2-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(3-methylbutyl)acetamide
PubChem CID4693203
Molecular FormulaC21H23N3O4S2
Molecular Weight445.57 g/mol
Exact Mass445.11
IUPAC Name2-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(3-methylbutyl)acetamide
SMILESCC(C)CCNC(=O)CSc1nc2ccsc2c(=O)n1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C21H23N3O4S2/c1-13(2)5-7-22-18(25)11-30-21-23-15-6-8-29-19(15)20(26)24(21)10-14-3-4-16-17(9-14)28-12-27-16/h3-4,6,8-9,13H,5,7,10-12H2,1-2H3,(H,22,25)
InChIKeyDVSPDKOXNYNTNT-UHFFFAOYSA-N
XLogP3.49
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-(1,3-benzodioxol-5-ylmethyl)-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylthieno[3,2-d]pyrimidin-4-one
CID 5095802
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[3-(3-methylbutyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 46922066
benzyl 2-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetate
CID 4987017
3-(1,3-benzodioxol-5-ylmethyl)-2-[(3-chlorophenyl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one
CID 53366503
N-butyl-2-[3-[(4-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 46921378
N-butyl-2-[3-[(4-methoxyphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 46921917
N-(1,3-benzodioxol-5-ylmethyl)-2-[2-methyl-6-(3-methylbutyl)-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]sulfanylacetamide
CID 71802571
N-(3,5-difluorophenyl)-2-[3-(3-methylbutyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 46922053
N-(1,3-benzodioxol-5-yl)-2-[3-(2,5-dimethylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 50926361
2-[3-[(2-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-propylacetamide
CID 46922124
N-[(3,4-dimethoxyphenyl)methyl]-2-[3-(2-methylpropyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 46922333
N-(3-chlorophenyl)-2-[3-[(3,4-dimethylphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 46922399

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(3-methylbutyl)acetamide?
The IUPAC name of 2-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(3-methylbutyl)acetamide (CID 4693203) is 2-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(3-methylbutyl)acetamide.
What is the SMILES notation for 2-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(3-methylbutyl)acetamide?
The canonical SMILES for 2-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(3-methylbutyl)acetamide is CC(C)CCNC(=O)CSc1nc2ccsc2c(=O)n1Cc1ccc2c(c1)OCO2.
What is the InChIKey of 2-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(3-methylbutyl)acetamide?
The InChIKey is DVSPDKOXNYNTNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4S2/c1-13(2)5-7-22-18(25)11-30-21-23-15-6-8-29-19(15)20(26)24(21)10-14-3-4-16-17(9-14)28-12-27-16/h3-4,6,8-9,13H,5,7,10-12H2,1-2H3,(H,22,25).
What are the key properties of 2-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(3-methylbutyl)acetamide?
2-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(3-methylbutyl)acetamide has a molecular weight of 445.57 g/mol, XLogP of 3.49, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(3-methylbutyl)acetamide is sourced from PubChem (CID 4693203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).