methyl 3-[(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylmethyl]furan-2-carboxylate

C14H12N2O4S2 — CID 33346912

IUPACmethyl 3-[(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylmethyl]furan-2-carboxylate
SMILESCOC(=O)c1occc1CSc1nc2ccsc2c(=O)n1C
InChIInChI=1S/C14H12N2O4S2/c1-16-12(17)11-9(4-6-21-11)15-14(16)22-7-8-3-5-20-10(8)13(18)19-2/h3-6H,7H2,1-2H3
InChIKeyNTDAHOCPSRWKRC-UHFFFAOYSA-N
MW336.39 g/mol
LogP2.67
Rot. Bonds4

About methyl 3-[(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylmethyl]furan-2-carboxylate

methyl 3-[(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylmethyl]furan-2-carboxylate (PubChem CID 33346912) has the molecular formula C14H12N2O4S2 and a molecular weight of 336.39 g/mol. Its IUPAC name is methyl 3-[(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylmethyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylmethyl]furan-2-carboxylate
PubChem CID33346912
Molecular FormulaC14H12N2O4S2
Molecular Weight336.39 g/mol
Exact Mass336.02
IUPAC Namemethyl 3-[(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylmethyl]furan-2-carboxylate
SMILESCOC(=O)c1occc1CSc1nc2ccsc2c(=O)n1C
InChIInChI=1S/C14H12N2O4S2/c1-16-12(17)11-9(4-6-21-11)15-14(16)22-7-8-3-5-20-10(8)13(18)19-2/h3-6H,7H2,1-2H3
InChIKeyNTDAHOCPSRWKRC-UHFFFAOYSA-N
XLogP2.67
TPSA74.33 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 3-[(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylmethyl]furan-2-carboxylate with MolForge

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Related Compounds

2-[(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylmethyl]benzonitrile
CID 33337718
2-[(2-ethoxyphenyl)methylsulfanyl]-3-methylthieno[3,2-d]pyrimidin-4-one
CID 17409555
N-(4-methoxyphenyl)-2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide
CID 33335871
2-[(4-methoxy-2-pyridinyl)methylsulfanyl]-3-methylthieno[3,2-d]pyrimidin-4-one
CID 122159383
methyl 3-[(3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanylmethyl]furan-2-carboxylate
CID 18122399
3-methyl-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one
CID 17426145
methyl 3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]furan-2-carboxylate
CID 47129437
2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-3-methylthieno[3,2-d]pyrimidin-4-one
CID 33336404
methyl 3-[(1-ethylimidazol-2-yl)sulfanylmethyl]furan-2-carboxylate
CID 47138781
3-methyl-2-(pyridin-3-ylmethylsulfanyl)thieno[3,2-d]pyrimidin-4-one
CID 35194544
methyl 2-[[2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 33337540
ethyl 5-amino-4-cyano-3-[(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylmethyl]thiophene-2-carboxylate
CID 46661407

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylmethyl]furan-2-carboxylate?
The IUPAC name of methyl 3-[(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylmethyl]furan-2-carboxylate (CID 33346912) is methyl 3-[(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylmethyl]furan-2-carboxylate.
What is the SMILES notation for methyl 3-[(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylmethyl]furan-2-carboxylate?
The canonical SMILES for methyl 3-[(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylmethyl]furan-2-carboxylate is COC(=O)c1occc1CSc1nc2ccsc2c(=O)n1C.
What is the InChIKey of methyl 3-[(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylmethyl]furan-2-carboxylate?
The InChIKey is NTDAHOCPSRWKRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O4S2/c1-16-12(17)11-9(4-6-21-11)15-14(16)22-7-8-3-5-20-10(8)13(18)19-2/h3-6H,7H2,1-2H3.
What are the key properties of methyl 3-[(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylmethyl]furan-2-carboxylate?
methyl 3-[(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylmethyl]furan-2-carboxylate has a molecular weight of 336.39 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylmethyl]furan-2-carboxylate is sourced from PubChem (CID 33346912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).