[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 4H-thieno[3,2-c]chromene-2-carboxylate

C21H16ClNO4S — CID 8943507

IUPAC[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 4H-thieno[3,2-c]chromene-2-carboxylate
SMILESC[C@H](OC(=O)c1cc2c(s1)-c1ccccc1OC2)C(=O)Nc1ccccc1Cl
InChIInChI=1S/C21H16ClNO4S/c1-12(20(24)23-16-8-4-3-7-15(16)22)27-21(25)18-10-13-11-26-17-9-5-2-6-14(17)19(13)28-18/h2-10,12H,11H2,1H3,(H,23,24)/t12-/m0/s1
InChIKeyNARNPESQLIZTQF-LBPRGKRZSA-N
MW413.88 g/mol
LogP5.14
Rot. Bonds4

About [(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 4H-thieno[3,2-c]chromene-2-carboxylate

[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 4H-thieno[3,2-c]chromene-2-carboxylate (PubChem CID 8943507) has the molecular formula C21H16ClNO4S and a molecular weight of 413.88 g/mol. Its IUPAC name is [(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 4H-thieno[3,2-c]chromene-2-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 4H-thieno[3,2-c]chromene-2-carboxylate
PubChem CID8943507
Molecular FormulaC21H16ClNO4S
Molecular Weight413.88 g/mol
Exact Mass413.05
IUPAC Name[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 4H-thieno[3,2-c]chromene-2-carboxylate
SMILESC[C@H](OC(=O)c1cc2c(s1)-c1ccccc1OC2)C(=O)Nc1ccccc1Cl
InChIInChI=1S/C21H16ClNO4S/c1-12(20(24)23-16-8-4-3-7-15(16)22)27-21(25)18-10-13-11-26-17-9-5-2-6-14(17)19(13)28-18/h2-10,12H,11H2,1H3,(H,23,24)/t12-/m0/s1
InChIKeyNARNPESQLIZTQF-LBPRGKRZSA-N
XLogP5.14
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 ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4H-thieno[3,2-c]chromene-2-carboxylate
CID 16512780
[(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 4H-thieno[3,2-c]chromene-2-carboxylate
CID 8943607
[(2S)-1-oxo-1-(propylamino)propan-2-yl] 4H-thieno[3,2-c]chromene-2-carboxylate
CID 8943601
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4H-thieno[3,2-c]chromene-2-carboxylate
CID 7253138
[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 4H-thieno[3,2-c]chromene-2-carboxylate
CID 7620800
[1-(cyclohexylamino)-1-oxopropan-2-yl] 4H-thieno[3,2-c]chromene-2-carboxylate
CID 18104059
[(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 4H-thieno[3,2-c]chromene-2-carboxylate
CID 8943685
[(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 4H-thieno[3,2-c]chromene-2-carboxylate
CID 7620878
N-[2-(propan-2-ylcarbamoylamino)phenyl]-4H-thieno[3,2-c]chromene-2-carboxamide
CID 55964946
[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 4H-thieno[3,2-c]chromene-2-carboxylate
CID 27386460
N-(3-acetamido-2-methylphenyl)-4H-thieno[3,2-c]chromene-2-carboxamide
CID 134019153
[2-(tert-butylamino)-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate
CID 7253097

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 4H-thieno[3,2-c]chromene-2-carboxylate?
The IUPAC name of [(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 4H-thieno[3,2-c]chromene-2-carboxylate (CID 8943507) is [(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 4H-thieno[3,2-c]chromene-2-carboxylate.
What is the SMILES notation for [(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 4H-thieno[3,2-c]chromene-2-carboxylate?
The canonical SMILES for [(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 4H-thieno[3,2-c]chromene-2-carboxylate is C[C@H](OC(=O)c1cc2c(s1)-c1ccccc1OC2)C(=O)Nc1ccccc1Cl.
What is the InChIKey of [(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 4H-thieno[3,2-c]chromene-2-carboxylate?
The InChIKey is NARNPESQLIZTQF-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H16ClNO4S/c1-12(20(24)23-16-8-4-3-7-15(16)22)27-21(25)18-10-13-11-26-17-9-5-2-6-14(17)19(13)28-18/h2-10,12H,11H2,1H3,(H,23,24)/t12-/m0/s1.
What are the key properties of [(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 4H-thieno[3,2-c]chromene-2-carboxylate?
[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 4H-thieno[3,2-c]chromene-2-carboxylate has a molecular weight of 413.88 g/mol, XLogP of 5.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 4H-thieno[3,2-c]chromene-2-carboxylate is sourced from PubChem (CID 8943507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).