(3-methyl-1,2,4-oxadiazol-5-yl)methyl 4H-thieno[3,2-c]chromene-2-carboxylate

C16H12N2O4S — CID 18147272

IUPAC(3-methyl-1,2,4-oxadiazol-5-yl)methyl 4H-thieno[3,2-c]chromene-2-carboxylate
SMILESCc1noc(COC(=O)c2cc3c(s2)-c2ccccc2OC3)n1
InChIInChI=1S/C16H12N2O4S/c1-9-17-14(22-18-9)8-21-16(19)13-6-10-7-20-12-5-3-2-4-11(12)15(10)23-13/h2-6H,7-8H2,1H3
InChIKeyXNADWVFSPJXSNY-UHFFFAOYSA-N
MW328.35 g/mol
LogP3.36
Rot. Bonds3

About (3-methyl-1,2,4-oxadiazol-5-yl)methyl 4H-thieno[3,2-c]chromene-2-carboxylate

(3-methyl-1,2,4-oxadiazol-5-yl)methyl 4H-thieno[3,2-c]chromene-2-carboxylate (PubChem CID 18147272) has the molecular formula C16H12N2O4S and a molecular weight of 328.35 g/mol. Its IUPAC name is (3-methyl-1,2,4-oxadiazol-5-yl)methyl 4H-thieno[3,2-c]chromene-2-carboxylate.

Molecular Properties

Compound Name(3-methyl-1,2,4-oxadiazol-5-yl)methyl 4H-thieno[3,2-c]chromene-2-carboxylate
PubChem CID18147272
Molecular FormulaC16H12N2O4S
Molecular Weight328.35 g/mol
Exact Mass328.05
IUPAC Name(3-methyl-1,2,4-oxadiazol-5-yl)methyl 4H-thieno[3,2-c]chromene-2-carboxylate
SMILESCc1noc(COC(=O)c2cc3c(s2)-c2ccccc2OC3)n1
InChIInChI=1S/C16H12N2O4S/c1-9-17-14(22-18-9)8-21-16(19)13-6-10-7-20-12-5-3-2-4-11(12)15(10)23-13/h2-6H,7-8H2,1H3
InChIKeyXNADWVFSPJXSNY-UHFFFAOYSA-N
XLogP3.36
TPSA74.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.35
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(4-aminoquinazolin-2-yl)methyl 4H-thieno[3,2-c]chromene-2-carboxylate
CID 27910124
[2-(tert-butylamino)-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate
CID 7253097
(5-acetyl-2-methoxyphenyl)methyl 4H-thieno[3,2-c]chromene-2-carboxylate
CID 7253094
9H-fluoren-9-yl 4H-thieno[3,2-c]chromene-2-carboxylate
CID 7253140
4H-thieno[3,2-c]chromene-2-carboxylate
CID 2113887
[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate
CID 7621393
[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate
CID 7621400
[2-(4-acetamidoanilino)-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate
CID 16512837
N'-(4,6-dimethylpyrimidin-2-yl)-4H-thieno[3,2-c]chromene-2-carbohydrazide
CID 26120032
[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate
CID 16512773
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate
CID 7253191
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate
CID 18104061

Frequently Asked Questions

What is the IUPAC name of (3-methyl-1,2,4-oxadiazol-5-yl)methyl 4H-thieno[3,2-c]chromene-2-carboxylate?
The IUPAC name of (3-methyl-1,2,4-oxadiazol-5-yl)methyl 4H-thieno[3,2-c]chromene-2-carboxylate (CID 18147272) is (3-methyl-1,2,4-oxadiazol-5-yl)methyl 4H-thieno[3,2-c]chromene-2-carboxylate.
What is the SMILES notation for (3-methyl-1,2,4-oxadiazol-5-yl)methyl 4H-thieno[3,2-c]chromene-2-carboxylate?
The canonical SMILES for (3-methyl-1,2,4-oxadiazol-5-yl)methyl 4H-thieno[3,2-c]chromene-2-carboxylate is Cc1noc(COC(=O)c2cc3c(s2)-c2ccccc2OC3)n1.
What is the InChIKey of (3-methyl-1,2,4-oxadiazol-5-yl)methyl 4H-thieno[3,2-c]chromene-2-carboxylate?
The InChIKey is XNADWVFSPJXSNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O4S/c1-9-17-14(22-18-9)8-21-16(19)13-6-10-7-20-12-5-3-2-4-11(12)15(10)23-13/h2-6H,7-8H2,1H3.
What are the key properties of (3-methyl-1,2,4-oxadiazol-5-yl)methyl 4H-thieno[3,2-c]chromene-2-carboxylate?
(3-methyl-1,2,4-oxadiazol-5-yl)methyl 4H-thieno[3,2-c]chromene-2-carboxylate has a molecular weight of 328.35 g/mol, XLogP of 3.36, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-1,2,4-oxadiazol-5-yl)methyl 4H-thieno[3,2-c]chromene-2-carboxylate is sourced from PubChem (CID 18147272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).