2-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-3-methyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one

C19H19N3O2S3 — CID 47025696

IUPAC2-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-3-methyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one
SMILESCn1c(SCc2ncc(C(C)(C)C)o2)nc2scc(-c3cccs3)c2c1=O
InChIInChI=1S/C19H19N3O2S3/c1-19(2,3)13-8-20-14(24-13)10-27-18-21-16-15(17(23)22(18)4)11(9-26-16)12-6-5-7-25-12/h5-9H,10H2,1-4H3
InChIKeyGBFWDQAKSJQAGF-UHFFFAOYSA-N
MW417.58 g/mol
LogP5.30
Rot. Bonds4

About 2-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-3-methyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one

2-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-3-methyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one (PubChem CID 47025696) has the molecular formula C19H19N3O2S3 and a molecular weight of 417.58 g/mol. Its IUPAC name is 2-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-3-methyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-3-methyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one
PubChem CID47025696
Molecular FormulaC19H19N3O2S3
Molecular Weight417.58 g/mol
Exact Mass417.06
IUPAC Name2-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-3-methyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one
SMILESCn1c(SCc2ncc(C(C)(C)C)o2)nc2scc(-c3cccs3)c2c1=O
InChIInChI=1S/C19H19N3O2S3/c1-19(2,3)13-8-20-14(24-13)10-27-18-21-16-15(17(23)22(18)4)11(9-26-16)12-6-5-7-25-12/h5-9H,10H2,1-4H3
InChIKeyGBFWDQAKSJQAGF-UHFFFAOYSA-N
XLogP5.30
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.58
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 2-(3-methyl-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetate
CID 18075636
2-but-3-enylsulfanyl-3-methyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one
CID 86777784
2-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-methyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one
CID 55392581
N-(2,6-dichlorophenyl)-2-(3-methyl-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 35772982
2-(3-methyl-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(thiophen-2-ylmethylcarbamoyl)acetamide
CID 27028552
2-(3-methyl-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(4-methylphenyl)methyl]acetamide
CID 35790783
3-methyl-2-[2-(2-nitrophenoxy)ethylsulfanyl]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one
CID 60515820
2-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-3-methyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one
CID 30475321
N-(4-cyanophenyl)-2-(3-methyl-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 35772987
3-ethyl-2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one
CID 24631203
N-(3-acetylphenyl)-2-(3-methyl-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 16542391
2-(3-methyl-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-phenyl-N-prop-2-enylacetamide
CID 27971648

Frequently Asked Questions

What is the IUPAC name of 2-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-3-methyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-3-methyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one (CID 47025696) is 2-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-3-methyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-3-methyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-3-methyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one is Cn1c(SCc2ncc(C(C)(C)C)o2)nc2scc(-c3cccs3)c2c1=O.
What is the InChIKey of 2-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-3-methyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is GBFWDQAKSJQAGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O2S3/c1-19(2,3)13-8-20-14(24-13)10-27-18-21-16-15(17(23)22(18)4)11(9-26-16)12-6-5-7-25-12/h5-9H,10H2,1-4H3.
What are the key properties of 2-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-3-methyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one?
2-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-3-methyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 417.58 g/mol, XLogP of 5.30, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-3-methyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 47025696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).