2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one

C18H15N5OS2 — CID 135697582

IUPAC2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]c(CSc2nnc(C3CC3)n2-c2ccccc2)nc2ccsc12
InChIInChI=1S/C18H15N5OS2/c24-17-15-13(8-9-25-15)19-14(20-17)10-26-18-22-21-16(11-6-7-11)23(18)12-4-2-1-3-5-12/h1-5,8-9,11H,6-7,10H2,(H,19,20,24)
InChIKeyWQACENSRGSBAOP-UHFFFAOYSA-N
MW381.49 g/mol
LogP3.73
Rot. Bonds5

About 2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one

2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one (PubChem CID 135697582) has the molecular formula C18H15N5OS2 and a molecular weight of 381.49 g/mol. Its IUPAC name is 2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one
PubChem CID135697582
Molecular FormulaC18H15N5OS2
Molecular Weight381.49 g/mol
Exact Mass381.07
IUPAC Name2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]c(CSc2nnc(C3CC3)n2-c2ccccc2)nc2ccsc12
InChIInChI=1S/C18H15N5OS2/c24-17-15-13(8-9-25-15)19-14(20-17)10-26-18-22-21-16(11-6-7-11)23(18)12-4-2-1-3-5-12/h1-5,8-9,11H,6-7,10H2,(H,19,20,24)
InChIKeyWQACENSRGSBAOP-UHFFFAOYSA-N
XLogP3.73
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.49
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[5-(2-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 136966533
2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135625041
2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 137004717
2-[(1-cyclopropylimidazol-2-yl)sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135882355
2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 137309514
2-[[4-(4-chlorophenyl)-5-[(1S)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 136915549
3-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-thiophen-2-yl-1,2,4-oxadiazole
CID 38855045
2-[[4-(2-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 136963146
2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135426556
3-[3-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]propanamide
CID 137288234
2-[[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 137309517
2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135535612

Frequently Asked Questions

What is the IUPAC name of 2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one (CID 135697582) is 2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one is O=c1[nH]c(CSc2nnc(C3CC3)n2-c2ccccc2)nc2ccsc12.
What is the InChIKey of 2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The InChIKey is WQACENSRGSBAOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5OS2/c24-17-15-13(8-9-25-15)19-14(20-17)10-26-18-22-21-16(11-6-7-11)23(18)12-4-2-1-3-5-12/h1-5,8-9,11H,6-7,10H2,(H,19,20,24).
What are the key properties of 2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one?
2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one has a molecular weight of 381.49 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 135697582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).