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

C21H16ClNO4S — CID 7253201

IUPAC[2-(3-chloro-4-methylanilino)-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate
SMILESCc1ccc(NC(=O)COC(=O)c2cc3c(s2)-c2ccccc2OC3)cc1Cl
InChIInChI=1S/C21H16ClNO4S/c1-12-6-7-14(9-16(12)22)23-19(24)11-27-21(25)18-8-13-10-26-17-5-3-2-4-15(17)20(13)28-18/h2-9H,10-11H2,1H3,(H,23,24)
InChIKeyLWTPXMQHWIODHX-UHFFFAOYSA-N
MW413.88 g/mol
LogP5.06
Rot. Bonds4

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

[2-(3-chloro-4-methylanilino)-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate (PubChem CID 7253201) has the molecular formula C21H16ClNO4S and a molecular weight of 413.88 g/mol. Its IUPAC name is [2-(3-chloro-4-methylanilino)-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate.

Molecular Properties

Compound Name[2-(3-chloro-4-methylanilino)-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate
PubChem CID7253201
Molecular FormulaC21H16ClNO4S
Molecular Weight413.88 g/mol
Exact Mass413.05
IUPAC Name[2-(3-chloro-4-methylanilino)-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate
SMILESCc1ccc(NC(=O)COC(=O)c2cc3c(s2)-c2ccccc2OC3)cc1Cl
InChIInChI=1S/C21H16ClNO4S/c1-12-6-7-14(9-16(12)22)23-19(24)11-27-21(25)18-8-13-10-26-17-5-3-2-4-15(17)20(13)28-18/h2-9H,10-11H2,1H3,(H,23,24)
InChIKeyLWTPXMQHWIODHX-UHFFFAOYSA-N
XLogP5.06
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.88
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate
CID 16512738
[2-(3-methylsulfanylanilino)-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate
CID 7253243
[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-(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
N-(3-chloro-4-methoxyphenyl)-4H-thieno[3,2-c]chromene-2-carboxamide
CID 7473029
[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-(3-chloro-4-methylanilino)-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate?
The IUPAC name of [2-(3-chloro-4-methylanilino)-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate (CID 7253201) is [2-(3-chloro-4-methylanilino)-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate.
What is the SMILES notation for [2-(3-chloro-4-methylanilino)-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate?
The canonical SMILES for [2-(3-chloro-4-methylanilino)-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate is Cc1ccc(NC(=O)COC(=O)c2cc3c(s2)-c2ccccc2OC3)cc1Cl.
What is the InChIKey of [2-(3-chloro-4-methylanilino)-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate?
The InChIKey is LWTPXMQHWIODHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClNO4S/c1-12-6-7-14(9-16(12)22)23-19(24)11-27-21(25)18-8-13-10-26-17-5-3-2-4-15(17)20(13)28-18/h2-9H,10-11H2,1H3,(H,23,24).
What are the key properties of [2-(3-chloro-4-methylanilino)-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate?
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate has a molecular weight of 413.88 g/mol, XLogP of 5.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-4-methylanilino)-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate is sourced from PubChem (CID 7253201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).