N-(1,3-benzodioxol-5-yl)-2-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide

C15H11N3O4S2 — CID 135629630

IUPACN-(1,3-benzodioxol-5-yl)-2-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
SMILESO=C(CSc1nc2ccsc2c(=O)[nH]1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C15H11N3O4S2/c19-12(16-8-1-2-10-11(5-8)22-7-21-10)6-24-15-17-9-3-4-23-13(9)14(20)18-15/h1-5H,6-7H2,(H,16,19)(H,17,18,20)
InChIKeyOGCMJJOYERQWBZ-UHFFFAOYSA-N
MW361.40 g/mol
LogP2.44
Rot. Bonds4

About N-(1,3-benzodioxol-5-yl)-2-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide

N-(1,3-benzodioxol-5-yl)-2-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide (PubChem CID 135629630) has the molecular formula C15H11N3O4S2 and a molecular weight of 361.40 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
PubChem CID135629630
Molecular FormulaC15H11N3O4S2
Molecular Weight361.40 g/mol
Exact Mass361.02
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
SMILESO=C(CSc1nc2ccsc2c(=O)[nH]1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C15H11N3O4S2/c19-12(16-8-1-2-10-11(5-8)22-7-21-10)6-24-15-17-9-3-4-23-13(9)14(20)18-15/h1-5H,6-7H2,(H,16,19)(H,17,18,20)
InChIKeyOGCMJJOYERQWBZ-UHFFFAOYSA-N
XLogP2.44
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1,3-benzodioxol-5-yl)-2-[[2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzamide
CID 33339801
N-(1,3-benzodioxol-5-yl)-2-[[5-(2-hydroxyethyl)-4-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide
CID 135713712
N-(1,3-benzodioxol-5-yl)-2-[[3-(2-methylphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide
CID 135951345
2-[(1,3-benzodioxol-5-ylamino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135799401
N-(1,3-benzodioxol-5-yl)-2-[3-(2,5-dimethylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 50926361
N-[4-amino-2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]furan-2-carboxamide
CID 135446521
N-(1,3-benzodioxol-5-yl)-2-[[1-(4-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide
CID 135468946
N-(1,3-benzodioxol-5-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 2374011
N-(1,3-benzodioxol-5-yl)-2-[(7-methyl-3H-imidazo[4,5-c]pyridin-2-yl)sulfanyl]acetamide
CID 137442059
N-(1,3-benzodioxol-5-yl)-2-[(7-hydroxy-5-oxo-4H-[1,3]thiazolo[4,5-b]pyridin-2-yl)sulfanyl]acetamide
CID 54693364
N-(1,3-benzodioxol-5-yl)-2-[[6-methyl-5-(2-methylbutyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 43031104
N-(1,3-benzodioxol-5-yl)-2-[[6-[(2-chlorophenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetamide
CID 135634796

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide (CID 135629630) is N-(1,3-benzodioxol-5-yl)-2-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide is O=C(CSc1nc2ccsc2c(=O)[nH]1)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide?
The InChIKey is OGCMJJOYERQWBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O4S2/c19-12(16-8-1-2-10-11(5-8)22-7-21-10)6-24-15-17-9-3-4-23-13(9)14(20)18-15/h1-5H,6-7H2,(H,16,19)(H,17,18,20).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide?
N-(1,3-benzodioxol-5-yl)-2-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide has a molecular weight of 361.40 g/mol, XLogP of 2.44, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 135629630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).