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

C22H18N2O5S — CID 16512837

IUPAC[2-(4-acetamidoanilino)-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate
SMILESCC(=O)Nc1ccc(NC(=O)COC(=O)c2cc3c(s2)-c2ccccc2OC3)cc1
InChIInChI=1S/C22H18N2O5S/c1-13(25)23-15-6-8-16(9-7-15)24-20(26)12-29-22(27)19-10-14-11-28-18-5-3-2-4-17(18)21(14)30-19/h2-10H,11-12H2,1H3,(H,23,25)(H,24,26)
InChIKeyJYURISCOQZHGHB-UHFFFAOYSA-N
MW422.46 g/mol
LogP4.06
Rot. Bonds5

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

[2-(4-acetamidoanilino)-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate (PubChem CID 16512837) has the molecular formula C22H18N2O5S and a molecular weight of 422.46 g/mol. Its IUPAC name is [2-(4-acetamidoanilino)-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate.

Molecular Properties

Compound Name[2-(4-acetamidoanilino)-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate
PubChem CID16512837
Molecular FormulaC22H18N2O5S
Molecular Weight422.46 g/mol
Exact Mass422.09
IUPAC Name[2-(4-acetamidoanilino)-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate
SMILESCC(=O)Nc1ccc(NC(=O)COC(=O)c2cc3c(s2)-c2ccccc2OC3)cc1
InChIInChI=1S/C22H18N2O5S/c1-13(25)23-15-6-8-16(9-7-15)24-20(26)12-29-22(27)19-10-14-11-28-18-5-3-2-4-17(18)21(14)30-19/h2-10H,11-12H2,1H3,(H,23,25)(H,24,26)
InChIKeyJYURISCOQZHGHB-UHFFFAOYSA-N
XLogP4.06
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[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-(4-acetamidoanilino)-2-oxoethyl] 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate
CID 16512729
[2-(3-methylsulfanylanilino)-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate
CID 7253243
[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-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 4H-thieno[3,2-c]chromene-2-carboxylate
CID 7621436
[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

Frequently Asked Questions

What is the IUPAC name of [2-(4-acetamidoanilino)-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate?
The IUPAC name of [2-(4-acetamidoanilino)-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate (CID 16512837) is [2-(4-acetamidoanilino)-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate.
What is the SMILES notation for [2-(4-acetamidoanilino)-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate?
The canonical SMILES for [2-(4-acetamidoanilino)-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate is CC(=O)Nc1ccc(NC(=O)COC(=O)c2cc3c(s2)-c2ccccc2OC3)cc1.
What is the InChIKey of [2-(4-acetamidoanilino)-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate?
The InChIKey is JYURISCOQZHGHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O5S/c1-13(25)23-15-6-8-16(9-7-15)24-20(26)12-29-22(27)19-10-14-11-28-18-5-3-2-4-17(18)21(14)30-19/h2-10H,11-12H2,1H3,(H,23,25)(H,24,26).
What are the key properties of [2-(4-acetamidoanilino)-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate?
[2-(4-acetamidoanilino)-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate has a molecular weight of 422.46 g/mol, XLogP of 4.06, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-acetamidoanilino)-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate is sourced from PubChem (CID 16512837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).