N-[3-[3-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide

C17H14N6O2S2 — CID 137303656

IUPACN-[3-[3-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(-n2cnnc2SCc2nc3ccsc3c(=O)[nH]2)c1
InChIInChI=1S/C17H14N6O2S2/c1-10(24)19-11-3-2-4-12(7-11)23-9-18-22-17(23)27-8-14-20-13-5-6-26-15(13)16(25)21-14/h2-7,9H,8H2,1H3,(H,19,24)(H,20,21,25)
InChIKeyYKCMHGVDOWGOBY-UHFFFAOYSA-N
MW398.47 g/mol
LogP2.82
Rot. Bonds5

About N-[3-[3-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide

N-[3-[3-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide (PubChem CID 137303656) has the molecular formula C17H14N6O2S2 and a molecular weight of 398.47 g/mol. Its IUPAC name is N-[3-[3-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[3-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide
PubChem CID137303656
Molecular FormulaC17H14N6O2S2
Molecular Weight398.47 g/mol
Exact Mass398.06
IUPAC NameN-[3-[3-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(-n2cnnc2SCc2nc3ccsc3c(=O)[nH]2)c1
InChIInChI=1S/C17H14N6O2S2/c1-10(24)19-11-3-2-4-12(7-11)23-9-18-22-17(23)27-8-14-20-13-5-6-26-15(13)16(25)21-14/h2-7,9H,8H2,1H3,(H,19,24)(H,20,21,25)
InChIKeyYKCMHGVDOWGOBY-UHFFFAOYSA-N
XLogP2.82
TPSA105.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide?
The IUPAC name of N-[3-[3-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide (CID 137303656) is N-[3-[3-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide.
What is the SMILES notation for N-[3-[3-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide?
The canonical SMILES for N-[3-[3-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide is CC(=O)Nc1cccc(-n2cnnc2SCc2nc3ccsc3c(=O)[nH]2)c1.
What is the InChIKey of N-[3-[3-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide?
The InChIKey is YKCMHGVDOWGOBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N6O2S2/c1-10(24)19-11-3-2-4-12(7-11)23-9-18-22-17(23)27-8-14-20-13-5-6-26-15(13)16(25)21-14/h2-7,9H,8H2,1H3,(H,19,24)(H,20,21,25).
What are the key properties of N-[3-[3-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide?
N-[3-[3-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide has a molecular weight of 398.47 g/mol, XLogP of 2.82, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide is sourced from PubChem (CID 137303656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).