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

C21H24N6OS2 — CID 135993430

IUPAC2-[[5-[4-(diethylamino)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESCCN(CC)c1ccc(-c2nnc(SCc3nc4ccsc4c(=O)[nH]3)n2CC)cc1
InChIInChI=1S/C21H24N6OS2/c1-4-26(5-2)15-9-7-14(8-10-15)19-24-25-21(27(19)6-3)30-13-17-22-16-11-12-29-18(16)20(28)23-17/h7-12H,4-6,13H2,1-3H3,(H,22,23,28)
InChIKeyGOGIRZSEEOYGPY-UHFFFAOYSA-N
MW440.60 g/mol
LogP4.40
Rot. Bonds8

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

2-[[5-[4-(diethylamino)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one (PubChem CID 135993430) has the molecular formula C21H24N6OS2 and a molecular weight of 440.60 g/mol. Its IUPAC name is 2-[[5-[4-(diethylamino)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[5-[4-(diethylamino)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one
PubChem CID135993430
Molecular FormulaC21H24N6OS2
Molecular Weight440.60 g/mol
Exact Mass440.15
IUPAC Name2-[[5-[4-(diethylamino)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESCCN(CC)c1ccc(-c2nnc(SCc3nc4ccsc4c(=O)[nH]3)n2CC)cc1
InChIInChI=1S/C21H24N6OS2/c1-4-26(5-2)15-9-7-14(8-10-15)19-24-25-21(27(19)6-3)30-13-17-22-16-11-12-29-18(16)20(28)23-17/h7-12H,4-6,13H2,1-3H3,(H,22,23,28)
InChIKeyGOGIRZSEEOYGPY-UHFFFAOYSA-N
XLogP4.40
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.60
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135568913
2-[[5-[4-(diethylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 137290111
2-[[5-(4-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 136963130
2-[[5-(4-fluorophenyl)-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135579852
2-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135549112
2-[[4-ethyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one
CID 135477419
2-[(4-methylphenyl)sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135903608
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
N,N-diethyl-4-[4-ethyl-5-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]aniline
CID 46806138
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-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135426556
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1H-benzimidazole
CID 764868

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[4-(diethylamino)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[[5-[4-(diethylamino)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one (CID 135993430) is 2-[[5-[4-(diethylamino)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[5-[4-(diethylamino)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[[5-[4-(diethylamino)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one is CCN(CC)c1ccc(-c2nnc(SCc3nc4ccsc4c(=O)[nH]3)n2CC)cc1.
What is the InChIKey of 2-[[5-[4-(diethylamino)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The InChIKey is GOGIRZSEEOYGPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6OS2/c1-4-26(5-2)15-9-7-14(8-10-15)19-24-25-21(27(19)6-3)30-13-17-22-16-11-12-29-18(16)20(28)23-17/h7-12H,4-6,13H2,1-3H3,(H,22,23,28).
What are the key properties of 2-[[5-[4-(diethylamino)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one?
2-[[5-[4-(diethylamino)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one has a molecular weight of 440.60 g/mol, XLogP of 4.40, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[4-(diethylamino)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 135993430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).