N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-[(4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide

C17H15N5O2S3 — CID 2155107

IUPACN-(5-methyl-1,3,4-thiadiazol-2-yl)-2-[(4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
SMILESCc1nnc(NC(=O)CSc2nc3c(c(=O)n2-c2ccccc2)SCC3)s1
InChIInChI=1S/C17H15N5O2S3/c1-10-20-21-16(27-10)19-13(23)9-26-17-18-12-7-8-25-14(12)15(24)22(17)11-5-3-2-4-6-11/h2-6H,7-9H2,1H3,(H,19,21,23)
InChIKeyGCANWVOJHMGSBU-UHFFFAOYSA-N
MW417.54 g/mol
LogP2.77
Rot. Bonds5

About N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-[(4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide

N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-[(4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide (PubChem CID 2155107) has the molecular formula C17H15N5O2S3 and a molecular weight of 417.54 g/mol. Its IUPAC name is N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-[(4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(5-methyl-1,3,4-thiadiazol-2-yl)-2-[(4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
PubChem CID2155107
Molecular FormulaC17H15N5O2S3
Molecular Weight417.54 g/mol
Exact Mass417.04
IUPAC NameN-(5-methyl-1,3,4-thiadiazol-2-yl)-2-[(4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
SMILESCc1nnc(NC(=O)CSc2nc3c(c(=O)n2-c2ccccc2)SCC3)s1
InChIInChI=1S/C17H15N5O2S3/c1-10-20-21-16(27-10)19-13(23)9-26-17-18-12-7-8-25-14(12)15(24)22(17)11-5-3-2-4-6-11/h2-6H,7-9H2,1H3,(H,19,21,23)
InChIKeyGCANWVOJHMGSBU-UHFFFAOYSA-N
XLogP2.77
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.54
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-[(4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide?
The IUPAC name of N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-[(4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide (CID 2155107) is N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-[(4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-[(4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-[(4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide is Cc1nnc(NC(=O)CSc2nc3c(c(=O)n2-c2ccccc2)SCC3)s1.
What is the InChIKey of N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-[(4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide?
The InChIKey is GCANWVOJHMGSBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O2S3/c1-10-20-21-16(27-10)19-13(23)9-26-17-18-12-7-8-25-14(12)15(24)22(17)11-5-3-2-4-6-11/h2-6H,7-9H2,1H3,(H,19,21,23).
What are the key properties of N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-[(4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide?
N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-[(4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide has a molecular weight of 417.54 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-[(4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 2155107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).