[2-(3-methylsulfanylanilino)-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate

C21H17NO4S2 — CID 7253243

IUPAC[2-(3-methylsulfanylanilino)-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate
SMILESCSc1cccc(NC(=O)COC(=O)c2cc3c(s2)-c2ccccc2OC3)c1
InChIInChI=1S/C21H17NO4S2/c1-27-15-6-4-5-14(10-15)22-19(23)12-26-21(24)18-9-13-11-25-17-8-3-2-7-16(17)20(13)28-18/h2-10H,11-12H2,1H3,(H,22,23)
InChIKeyYYIMLJCYHJZQBH-UHFFFAOYSA-N
MW411.50 g/mol
LogP4.82
Rot. Bonds5

About [2-(3-methylsulfanylanilino)-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate

[2-(3-methylsulfanylanilino)-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate (PubChem CID 7253243) has the molecular formula C21H17NO4S2 and a molecular weight of 411.50 g/mol. Its IUPAC name is [2-(3-methylsulfanylanilino)-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate.

Molecular Properties

Compound Name[2-(3-methylsulfanylanilino)-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate
PubChem CID7253243
Molecular FormulaC21H17NO4S2
Molecular Weight411.50 g/mol
Exact Mass411.06
IUPAC Name[2-(3-methylsulfanylanilino)-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate
SMILESCSc1cccc(NC(=O)COC(=O)c2cc3c(s2)-c2ccccc2OC3)c1
InChIInChI=1S/C21H17NO4S2/c1-27-15-6-4-5-14(10-15)22-19(23)12-26-21(24)18-9-13-11-25-17-8-3-2-7-16(17)20(13)28-18/h2-10H,11-12H2,1H3,(H,22,23)
InChIKeyYYIMLJCYHJZQBH-UHFFFAOYSA-N
XLogP4.82
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-(3-methylsulfanylanilino)-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(4-acetamidoanilino)-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate
CID 16512837
[2-(4-fluoroanilino)-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate
CID 7253215
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate
CID 7253201
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate
CID 16512738
[2-(tert-butylamino)-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate
CID 7253097
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate
CID 7620154
[2-(tert-butylcarbamoylamino)-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate
CID 7620164
[2-(3-methylsulfanylanilino)-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 7238986
[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 4H-thieno[3,2-c]chromene-2-carboxylate
CID 7621436
[2-(3-methylsulfanylanilino)-2-oxoethyl] 1-benzothiophene-2-carboxylate
CID 7489990
[2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate
CID 16512740
[2-(furan-2-ylmethylamino)-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate
CID 7253197

Frequently Asked Questions

What is the IUPAC name of [2-(3-methylsulfanylanilino)-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate?
The IUPAC name of [2-(3-methylsulfanylanilino)-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate (CID 7253243) is [2-(3-methylsulfanylanilino)-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate.
What is the SMILES notation for [2-(3-methylsulfanylanilino)-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate?
The canonical SMILES for [2-(3-methylsulfanylanilino)-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate is CSc1cccc(NC(=O)COC(=O)c2cc3c(s2)-c2ccccc2OC3)c1.
What is the InChIKey of [2-(3-methylsulfanylanilino)-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate?
The InChIKey is YYIMLJCYHJZQBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO4S2/c1-27-15-6-4-5-14(10-15)22-19(23)12-26-21(24)18-9-13-11-25-17-8-3-2-7-16(17)20(13)28-18/h2-10H,11-12H2,1H3,(H,22,23).
What are the key properties of [2-(3-methylsulfanylanilino)-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate?
[2-(3-methylsulfanylanilino)-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate has a molecular weight of 411.50 g/mol, XLogP of 4.82, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylsulfanylanilino)-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate is sourced from PubChem (CID 7253243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).