N-methyl-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-phenylacetamide

C21H17N3O2S2 — CID 2102984

IUPACN-methyl-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-phenylacetamide
SMILESCN(C(=O)CSc1nc2scc(-c3ccccc3)c2c(=O)[nH]1)c1ccccc1
InChIInChI=1S/C21H17N3O2S2/c1-24(15-10-6-3-7-11-15)17(25)13-28-21-22-19(26)18-16(12-27-20(18)23-21)14-8-4-2-5-9-14/h2-12H,13H2,1H3,(H,22,23,26)
InChIKeyMFUJCTWTWFWTNL-UHFFFAOYSA-N
MW407.52 g/mol
LogP4.41
Rot. Bonds5

About N-methyl-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-phenylacetamide

N-methyl-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-phenylacetamide (PubChem CID 2102984) has the molecular formula C21H17N3O2S2 and a molecular weight of 407.52 g/mol. Its IUPAC name is N-methyl-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-phenylacetamide.

Molecular Properties

Compound NameN-methyl-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-phenylacetamide
PubChem CID2102984
Molecular FormulaC21H17N3O2S2
Molecular Weight407.52 g/mol
Exact Mass407.08
IUPAC NameN-methyl-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-phenylacetamide
SMILESCN(C(=O)CSc1nc2scc(-c3ccccc3)c2c(=O)[nH]1)c1ccccc1
InChIInChI=1S/C21H17N3O2S2/c1-24(15-10-6-3-7-11-15)17(25)13-28-21-22-19(26)18-16(12-27-20(18)23-21)14-8-4-2-5-9-14/h2-12H,13H2,1H3,(H,22,23,26)
InChIKeyMFUJCTWTWFWTNL-UHFFFAOYSA-N
XLogP4.41
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-phenylacetamide?
The IUPAC name of N-methyl-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-phenylacetamide (CID 2102984) is N-methyl-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-phenylacetamide.
What is the SMILES notation for N-methyl-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-phenylacetamide?
The canonical SMILES for N-methyl-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-phenylacetamide is CN(C(=O)CSc1nc2scc(-c3ccccc3)c2c(=O)[nH]1)c1ccccc1.
What is the InChIKey of N-methyl-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-phenylacetamide?
The InChIKey is MFUJCTWTWFWTNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O2S2/c1-24(15-10-6-3-7-11-15)17(25)13-28-21-22-19(26)18-16(12-27-20(18)23-21)14-8-4-2-5-9-14/h2-12H,13H2,1H3,(H,22,23,26).
What are the key properties of N-methyl-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-phenylacetamide?
N-methyl-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-phenylacetamide has a molecular weight of 407.52 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-phenylacetamide is sourced from PubChem (CID 2102984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).