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

C17H13N3OS3 — CID 2084568

IUPAC2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1csc(SCc2nc3scc(-c4ccccc4)c3c(=O)[nH]2)n1
InChIInChI=1S/C17H13N3OS3/c1-10-7-23-17(18-10)24-9-13-19-15(21)14-12(8-22-16(14)20-13)11-5-3-2-4-6-11/h2-8H,9H2,1H3,(H,19,20,21)
InChIKeyBKIRJGWUTSQEOF-UHFFFAOYSA-N
MW371.51 g/mol
LogP4.71
Rot. Bonds4

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

2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 2084568) has the molecular formula C17H13N3OS3 and a molecular weight of 371.51 g/mol. Its IUPAC name is 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID2084568
Molecular FormulaC17H13N3OS3
Molecular Weight371.51 g/mol
Exact Mass371.02
IUPAC Name2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1csc(SCc2nc3scc(-c4ccccc4)c3c(=O)[nH]2)n1
InChIInChI=1S/C17H13N3OS3/c1-10-7-23-17(18-10)24-9-13-19-15(21)14-12(8-22-16(14)20-13)11-5-3-2-4-6-11/h2-8H,9H2,1H3,(H,19,20,21)
InChIKeyBKIRJGWUTSQEOF-UHFFFAOYSA-N
XLogP4.71
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.51
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(2,5-Dimethylpyrrol-1-yl)-2-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one
CID 703898
3-allyl-2-(((2-methylthiazol-4-yl)methyl)thio)-6,7,8,9-tetrahydro-3H-cyclohepta[4,5]thieno[2,3-d]pyrimidin-4(5H)-one
CID 983914
2-[(2-Methyl-1,3-thiazol-4-yl)methylsulfanyl]-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 983916
7-Methyl-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3846110
2-[1-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 4881247
10-[(4-Methyl-1,3-thiazol-2-yl)sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 2532727
2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 3306711
2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanylmethyl]-3H-quinazolin-4-one
CID 135512212
5,6-dimethyl-2-(((2-methylthiazol-4-yl)methyl)thio)-3-phenylthieno[2,3-d]pyrimidin-4(3H)-one
CID 984009
Sdccgsbi-0661737.P001
CID 2086513
5-(4-fluorophenyl)-2-{[(2-methyl-1,3-thiazol-4-yl)methyl]sulfanyl}-3-(prop-2-en-1-yl)-3H,4H-thieno[2,3-d]pyrimidin-4-one
CID 1278672
5-(4-fluorophenyl)-2-{[(2-methyl-1,3-thiazol-4-yl)methyl]sulfanyl}-3-phenyl-3H,4H-thieno[2,3-d]pyrimidin-4-one
CID 2190900

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one (CID 2084568) is 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one is Cc1csc(SCc2nc3scc(-c4ccccc4)c3c(=O)[nH]2)n1.
What is the InChIKey of 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is BKIRJGWUTSQEOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3OS3/c1-10-7-23-17(18-10)24-9-13-19-15(21)14-12(8-22-16(14)20-13)11-5-3-2-4-6-11/h2-8H,9H2,1H3,(H,19,20,21).
What are the key properties of 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 371.51 g/mol, XLogP of 4.71, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 2084568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).