[(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 4H-thieno[3,2-c]chromene-2-carboxylate

C23H21NO4S — CID 8943607

IUPAC[(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 4H-thieno[3,2-c]chromene-2-carboxylate
SMILESCc1cccc(C)c1NC(=O)[C@@H](C)OC(=O)c1cc2c(s1)-c1ccccc1OC2
InChIInChI=1S/C23H21NO4S/c1-13-7-6-8-14(2)20(13)24-22(25)15(3)28-23(26)19-11-16-12-27-18-10-5-4-9-17(18)21(16)29-19/h4-11,15H,12H2,1-3H3,(H,24,25)/t15-/m1/s1
InChIKeyFBYFFWBNZCFSOJ-OAHLLOKOSA-N
MW407.49 g/mol
LogP5.11
Rot. Bonds4

About [(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 4H-thieno[3,2-c]chromene-2-carboxylate

[(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 4H-thieno[3,2-c]chromene-2-carboxylate (PubChem CID 8943607) has the molecular formula C23H21NO4S and a molecular weight of 407.49 g/mol. Its IUPAC name is [(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 4H-thieno[3,2-c]chromene-2-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 4H-thieno[3,2-c]chromene-2-carboxylate
PubChem CID8943607
Molecular FormulaC23H21NO4S
Molecular Weight407.49 g/mol
Exact Mass407.12
IUPAC Name[(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 4H-thieno[3,2-c]chromene-2-carboxylate
SMILESCc1cccc(C)c1NC(=O)[C@@H](C)OC(=O)c1cc2c(s1)-c1ccccc1OC2
InChIInChI=1S/C23H21NO4S/c1-13-7-6-8-14(2)20(13)24-22(25)15(3)28-23(26)19-11-16-12-27-18-10-5-4-9-17(18)21(16)29-19/h4-11,15H,12H2,1-3H3,(H,24,25)/t15-/m1/s1
InChIKeyFBYFFWBNZCFSOJ-OAHLLOKOSA-N
XLogP5.11
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.49
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 4H-thieno[3,2-c]chromene-2-carboxylate with MolForge

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Related Compounds

[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 4H-thieno[3,2-c]chromene-2-carboxylate
CID 8943507
[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 4H-thieno[3,2-c]chromene-2-carboxylate
CID 7620800
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4H-thieno[3,2-c]chromene-2-carboxylate
CID 7253138
[(2S)-1-oxo-1-(propylamino)propan-2-yl] 4H-thieno[3,2-c]chromene-2-carboxylate
CID 8943601
[(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 4H-thieno[3,2-c]chromene-2-carboxylate
CID 8943685
[1-(cyclohexylamino)-1-oxopropan-2-yl] 4H-thieno[3,2-c]chromene-2-carboxylate
CID 18104059
[1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4H-thieno[3,2-c]chromene-2-carboxylate
CID 16512780
[(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 4H-thieno[3,2-c]chromene-2-carboxylate
CID 7620878
[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 55418371
N-(3-acetamido-2-methylphenyl)-4H-thieno[3,2-c]chromene-2-carboxamide
CID 134019153
[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 4H-thieno[3,2-c]chromene-2-carboxylate
CID 27386460
[2-(tert-butylamino)-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate
CID 7253097

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 4H-thieno[3,2-c]chromene-2-carboxylate?
The IUPAC name of [(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 4H-thieno[3,2-c]chromene-2-carboxylate (CID 8943607) is [(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 4H-thieno[3,2-c]chromene-2-carboxylate.
What is the SMILES notation for [(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 4H-thieno[3,2-c]chromene-2-carboxylate?
The canonical SMILES for [(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 4H-thieno[3,2-c]chromene-2-carboxylate is Cc1cccc(C)c1NC(=O)[C@@H](C)OC(=O)c1cc2c(s1)-c1ccccc1OC2.
What is the InChIKey of [(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 4H-thieno[3,2-c]chromene-2-carboxylate?
The InChIKey is FBYFFWBNZCFSOJ-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H21NO4S/c1-13-7-6-8-14(2)20(13)24-22(25)15(3)28-23(26)19-11-16-12-27-18-10-5-4-9-17(18)21(16)29-19/h4-11,15H,12H2,1-3H3,(H,24,25)/t15-/m1/s1.
What are the key properties of [(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 4H-thieno[3,2-c]chromene-2-carboxylate?
[(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 4H-thieno[3,2-c]chromene-2-carboxylate has a molecular weight of 407.49 g/mol, XLogP of 5.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 4H-thieno[3,2-c]chromene-2-carboxylate is sourced from PubChem (CID 8943607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).