[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 4H-thieno[3,2-c]chromene-2-carboxylate

C20H19N3O4S — CID 7621436

IUPAC[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 4H-thieno[3,2-c]chromene-2-carboxylate
SMILESCC(C)n1nccc1NC(=O)COC(=O)c1cc2c(s1)-c1ccccc1OC2
InChIInChI=1S/C20H19N3O4S/c1-12(2)23-17(7-8-21-23)22-18(24)11-27-20(25)16-9-13-10-26-15-6-4-3-5-14(15)19(13)28-16/h3-9,12H,10-11H2,1-2H3,(H,22,24)
InChIKeyZZCQKGWNWAHIGV-UHFFFAOYSA-N
MW397.46 g/mol
LogP3.88
Rot. Bonds5

About [2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 4H-thieno[3,2-c]chromene-2-carboxylate

[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 4H-thieno[3,2-c]chromene-2-carboxylate (PubChem CID 7621436) has the molecular formula C20H19N3O4S and a molecular weight of 397.46 g/mol. Its IUPAC name is [2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 4H-thieno[3,2-c]chromene-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 4H-thieno[3,2-c]chromene-2-carboxylate
PubChem CID7621436
Molecular FormulaC20H19N3O4S
Molecular Weight397.46 g/mol
Exact Mass397.11
IUPAC Name[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 4H-thieno[3,2-c]chromene-2-carboxylate
SMILESCC(C)n1nccc1NC(=O)COC(=O)c1cc2c(s1)-c1ccccc1OC2
InChIInChI=1S/C20H19N3O4S/c1-12(2)23-17(7-8-21-23)22-18(24)11-27-20(25)16-9-13-10-26-15-6-4-3-5-14(15)19(13)28-16/h3-9,12H,10-11H2,1-2H3,(H,22,24)
InChIKeyZZCQKGWNWAHIGV-UHFFFAOYSA-N
XLogP3.88
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(4-acetamidoanilino)-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate
CID 16512837
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate
CID 7620154
[2-(tert-butylamino)-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate
CID 7253097
[2-(4-fluoroanilino)-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate
CID 7253215
[2-(3-methylsulfanylanilino)-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate
CID 7253243
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate
CID 7253201
[2-(tert-butylcarbamoylamino)-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate
CID 7620164
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate
CID 16512738
[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
[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate
CID 7253168
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate
CID 18279088

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 4H-thieno[3,2-c]chromene-2-carboxylate?
The IUPAC name of [2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 4H-thieno[3,2-c]chromene-2-carboxylate (CID 7621436) is [2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 4H-thieno[3,2-c]chromene-2-carboxylate.
What is the SMILES notation for [2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 4H-thieno[3,2-c]chromene-2-carboxylate?
The canonical SMILES for [2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 4H-thieno[3,2-c]chromene-2-carboxylate is CC(C)n1nccc1NC(=O)COC(=O)c1cc2c(s1)-c1ccccc1OC2.
What is the InChIKey of [2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 4H-thieno[3,2-c]chromene-2-carboxylate?
The InChIKey is ZZCQKGWNWAHIGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O4S/c1-12(2)23-17(7-8-21-23)22-18(24)11-27-20(25)16-9-13-10-26-15-6-4-3-5-14(15)19(13)28-16/h3-9,12H,10-11H2,1-2H3,(H,22,24).
What are the key properties of [2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 4H-thieno[3,2-c]chromene-2-carboxylate?
[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 4H-thieno[3,2-c]chromene-2-carboxylate has a molecular weight of 397.46 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 4H-thieno[3,2-c]chromene-2-carboxylate is sourced from PubChem (CID 7621436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).