N-(1,3-benzodioxol-5-yl)-2-[[2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzamide

C23H18N4O5S2 — CID 33339801

IUPACN-(1,3-benzodioxol-5-yl)-2-[[2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzamide
SMILESCn1c(SCC(=O)Nc2ccccc2C(=O)Nc2ccc3c(c2)OCO3)nc2ccsc2c1=O
InChIInChI=1S/C23H18N4O5S2/c1-27-22(30)20-16(8-9-33-20)26-23(27)34-11-19(28)25-15-5-3-2-4-14(15)21(29)24-13-6-7-17-18(10-13)32-12-31-17/h2-10H,11-12H2,1H3,(H,24,29)(H,25,28)
InChIKeyQYNVDUNWMLCECR-UHFFFAOYSA-N
MW494.55 g/mol
LogP3.71
Rot. Bonds6

About N-(1,3-benzodioxol-5-yl)-2-[[2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzamide

N-(1,3-benzodioxol-5-yl)-2-[[2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzamide (PubChem CID 33339801) has the molecular formula C23H18N4O5S2 and a molecular weight of 494.55 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[[2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[[2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzamide
PubChem CID33339801
Molecular FormulaC23H18N4O5S2
Molecular Weight494.55 g/mol
Exact Mass494.07
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[[2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzamide
SMILESCn1c(SCC(=O)Nc2ccccc2C(=O)Nc2ccc3c(c2)OCO3)nc2ccsc2c1=O
InChIInChI=1S/C23H18N4O5S2/c1-27-22(30)20-16(8-9-33-20)26-23(27)34-11-19(28)25-15-5-3-2-4-14(15)21(29)24-13-6-7-17-18(10-13)32-12-31-17/h2-10H,11-12H2,1H3,(H,24,29)(H,25,28)
InChIKeyQYNVDUNWMLCECR-UHFFFAOYSA-N
XLogP3.71
TPSA111.55 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.55
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

N-(1,3-benzodioxol-5-yl)-2-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 135629630
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)-2-[[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]benzamide
CID 4793799
N-(3-acetamidophenyl)-2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide
CID 33337236
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[3-(3-methylbutyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 46922066
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 31187238
N-(4-methoxyphenyl)-2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide
CID 33335871
N-(1,3-benzodioxol-5-yl)-2-[(3,6-dimethyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 3571073
N-(2-chloro-4-methylphenyl)-2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide
CID 33336073
2-[[2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]acetyl]amino]-N-(1,3-benzodioxol-5-yl)benzamide
CID 17440334
N-(1,3-benzodioxol-5-yl)-3-(3-methyl-4-oxoquinazolin-2-yl)sulfanylpropanamide
CID 23917161
N-(4-methyl-3-nitrophenyl)-2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide
CID 33336502

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[[2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[[2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzamide (CID 33339801) is N-(1,3-benzodioxol-5-yl)-2-[[2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[[2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[[2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzamide is Cn1c(SCC(=O)Nc2ccccc2C(=O)Nc2ccc3c(c2)OCO3)nc2ccsc2c1=O.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[[2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzamide?
The InChIKey is QYNVDUNWMLCECR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O5S2/c1-27-22(30)20-16(8-9-33-20)26-23(27)34-11-19(28)25-15-5-3-2-4-14(15)21(29)24-13-6-7-17-18(10-13)32-12-31-17/h2-10H,11-12H2,1H3,(H,24,29)(H,25,28).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[[2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzamide?
N-(1,3-benzodioxol-5-yl)-2-[[2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzamide has a molecular weight of 494.55 g/mol, XLogP of 3.71, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-[[2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzamide is sourced from PubChem (CID 33339801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).