N-benzyl-N-(1-cyclopropylethyl)-2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide

C21H23N3O2S2 — CID 55399283

IUPACN-benzyl-N-(1-cyclopropylethyl)-2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
SMILESCC(C1CC1)N(Cc1ccccc1)C(=O)CSc1nc2sccc2c(=O)n1C
InChIInChI=1S/C21H23N3O2S2/c1-14(16-8-9-16)24(12-15-6-4-3-5-7-15)18(25)13-28-21-22-19-17(10-11-27-19)20(26)23(21)2/h3-7,10-11,14,16H,8-9,12-13H2,1-2H3
InChIKeyPIJGBTNTNMFGFG-UHFFFAOYSA-N
MW413.57 g/mol
LogP3.91
Rot. Bonds7

About N-benzyl-N-(1-cyclopropylethyl)-2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide

N-benzyl-N-(1-cyclopropylethyl)-2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide (PubChem CID 55399283) has the molecular formula C21H23N3O2S2 and a molecular weight of 413.57 g/mol. Its IUPAC name is N-benzyl-N-(1-cyclopropylethyl)-2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-benzyl-N-(1-cyclopropylethyl)-2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
PubChem CID55399283
Molecular FormulaC21H23N3O2S2
Molecular Weight413.57 g/mol
Exact Mass413.12
IUPAC NameN-benzyl-N-(1-cyclopropylethyl)-2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
SMILESCC(C1CC1)N(Cc1ccccc1)C(=O)CSc1nc2sccc2c(=O)n1C
InChIInChI=1S/C21H23N3O2S2/c1-14(16-8-9-16)24(12-15-6-4-3-5-7-15)18(25)13-28-21-22-19-17(10-11-27-19)20(26)23(21)2/h3-7,10-11,14,16H,8-9,12-13H2,1-2H3
InChIKeyPIJGBTNTNMFGFG-UHFFFAOYSA-N
XLogP3.91
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.57
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-(1-cyclopropylethyl)-2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide?
The IUPAC name of N-benzyl-N-(1-cyclopropylethyl)-2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide (CID 55399283) is N-benzyl-N-(1-cyclopropylethyl)-2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide.
What is the SMILES notation for N-benzyl-N-(1-cyclopropylethyl)-2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide?
The canonical SMILES for N-benzyl-N-(1-cyclopropylethyl)-2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide is CC(C1CC1)N(Cc1ccccc1)C(=O)CSc1nc2sccc2c(=O)n1C.
What is the InChIKey of N-benzyl-N-(1-cyclopropylethyl)-2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide?
The InChIKey is PIJGBTNTNMFGFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2S2/c1-14(16-8-9-16)24(12-15-6-4-3-5-7-15)18(25)13-28-21-22-19-17(10-11-27-19)20(26)23(21)2/h3-7,10-11,14,16H,8-9,12-13H2,1-2H3.
What are the key properties of N-benzyl-N-(1-cyclopropylethyl)-2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide?
N-benzyl-N-(1-cyclopropylethyl)-2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide has a molecular weight of 413.57 g/mol, XLogP of 3.91, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-(1-cyclopropylethyl)-2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide is sourced from PubChem (CID 55399283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).