2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-6-(4-methoxyphenyl)-3H-thieno[3,2-d]pyrimidin-4-one

C19H17N5O2S2 — CID 137309109

IUPAC2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-6-(4-methoxyphenyl)-3H-thieno[3,2-d]pyrimidin-4-one
SMILESCOc1ccc(-c2cc3nc(CSc4nncn4C4CC4)[nH]c(=O)c3s2)cc1
InChIInChI=1S/C19H17N5O2S2/c1-26-13-6-2-11(3-7-13)15-8-14-17(28-15)18(25)22-16(21-14)9-27-19-23-20-10-24(19)12-4-5-12/h2-3,6-8,10,12H,4-5,9H2,1H3,(H,21,22,25)
InChIKeyVYMUXDNGTLRHQO-UHFFFAOYSA-N
MW411.51 g/mol
LogP3.88
Rot. Bonds6

About 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-6-(4-methoxyphenyl)-3H-thieno[3,2-d]pyrimidin-4-one

2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-6-(4-methoxyphenyl)-3H-thieno[3,2-d]pyrimidin-4-one (PubChem CID 137309109) has the molecular formula C19H17N5O2S2 and a molecular weight of 411.51 g/mol. Its IUPAC name is 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-6-(4-methoxyphenyl)-3H-thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-6-(4-methoxyphenyl)-3H-thieno[3,2-d]pyrimidin-4-one
PubChem CID137309109
Molecular FormulaC19H17N5O2S2
Molecular Weight411.51 g/mol
Exact Mass411.08
IUPAC Name2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-6-(4-methoxyphenyl)-3H-thieno[3,2-d]pyrimidin-4-one
SMILESCOc1ccc(-c2cc3nc(CSc4nncn4C4CC4)[nH]c(=O)c3s2)cc1
InChIInChI=1S/C19H17N5O2S2/c1-26-13-6-2-11(3-7-13)15-8-14-17(28-15)18(25)22-16(21-14)9-27-19-23-20-10-24(19)12-4-5-12/h2-3,6-8,10,12H,4-5,9H2,1H3,(H,21,22,25)
InChIKeyVYMUXDNGTLRHQO-UHFFFAOYSA-N
XLogP3.88
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-6-(4-methoxyphenyl)-3H-thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-6-(4-methoxyphenyl)-3H-thieno[3,2-d]pyrimidin-4-one (CID 137309109) is 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-6-(4-methoxyphenyl)-3H-thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-6-(4-methoxyphenyl)-3H-thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-6-(4-methoxyphenyl)-3H-thieno[3,2-d]pyrimidin-4-one is COc1ccc(-c2cc3nc(CSc4nncn4C4CC4)[nH]c(=O)c3s2)cc1.
What is the InChIKey of 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-6-(4-methoxyphenyl)-3H-thieno[3,2-d]pyrimidin-4-one?
The InChIKey is VYMUXDNGTLRHQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O2S2/c1-26-13-6-2-11(3-7-13)15-8-14-17(28-15)18(25)22-16(21-14)9-27-19-23-20-10-24(19)12-4-5-12/h2-3,6-8,10,12H,4-5,9H2,1H3,(H,21,22,25).
What are the key properties of 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-6-(4-methoxyphenyl)-3H-thieno[3,2-d]pyrimidin-4-one?
2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-6-(4-methoxyphenyl)-3H-thieno[3,2-d]pyrimidin-4-one has a molecular weight of 411.51 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-6-(4-methoxyphenyl)-3H-thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 137309109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).