4-[(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]-N-phenylbenzamide

C21H17N3O2S2 — CID 37141715

IUPAC4-[(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]-N-phenylbenzamide
SMILESCn1c(SCc2ccc(C(=O)Nc3ccccc3)cc2)nc2sccc2c1=O
InChIInChI=1S/C21H17N3O2S2/c1-24-20(26)17-11-12-27-19(17)23-21(24)28-13-14-7-9-15(10-8-14)18(25)22-16-5-3-2-4-6-16/h2-12H,13H2,1H3,(H,22,25)
InChIKeyKNNYCYPIEHXSFU-UHFFFAOYSA-N
MW407.52 g/mol
LogP4.54
Rot. Bonds5

About 4-[(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]-N-phenylbenzamide

4-[(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]-N-phenylbenzamide (PubChem CID 37141715) has the molecular formula C21H17N3O2S2 and a molecular weight of 407.52 g/mol. Its IUPAC name is 4-[(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]-N-phenylbenzamide.

Molecular Properties

Compound Name4-[(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]-N-phenylbenzamide
PubChem CID37141715
Molecular FormulaC21H17N3O2S2
Molecular Weight407.52 g/mol
Exact Mass407.08
IUPAC Name4-[(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]-N-phenylbenzamide
SMILESCn1c(SCc2ccc(C(=O)Nc3ccccc3)cc2)nc2sccc2c1=O
InChIInChI=1S/C21H17N3O2S2/c1-24-20(26)17-11-12-27-19(17)23-21(24)28-13-14-7-9-15(10-8-14)18(25)22-16-5-3-2-4-6-16/h2-12H,13H2,1H3,(H,22,25)
InChIKeyKNNYCYPIEHXSFU-UHFFFAOYSA-N
XLogP4.54
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]-N-phenylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]-N-phenylbenzamide?
The IUPAC name of 4-[(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]-N-phenylbenzamide (CID 37141715) is 4-[(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]-N-phenylbenzamide.
What is the SMILES notation for 4-[(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]-N-phenylbenzamide?
The canonical SMILES for 4-[(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]-N-phenylbenzamide is Cn1c(SCc2ccc(C(=O)Nc3ccccc3)cc2)nc2sccc2c1=O.
What is the InChIKey of 4-[(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]-N-phenylbenzamide?
The InChIKey is KNNYCYPIEHXSFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O2S2/c1-24-20(26)17-11-12-27-19(17)23-21(24)28-13-14-7-9-15(10-8-14)18(25)22-16-5-3-2-4-6-16/h2-12H,13H2,1H3,(H,22,25).
What are the key properties of 4-[(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]-N-phenylbenzamide?
4-[(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]-N-phenylbenzamide has a molecular weight of 407.52 g/mol, XLogP of 4.54, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]-N-phenylbenzamide is sourced from PubChem (CID 37141715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).