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

C22H22N2O4S — CID 7620878

IUPAC[(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 4H-thieno[3,2-c]chromene-2-carboxylate
SMILESC[C@@H](OC(=O)c1cc2c(s1)-c1ccccc1OC2)C(=O)NC1(C#N)CCCCC1
InChIInChI=1S/C22H22N2O4S/c1-14(20(25)24-22(13-23)9-5-2-6-10-22)28-21(26)18-11-15-12-27-17-8-4-3-7-16(17)19(15)29-18/h3-4,7-8,11,14H,2,5-6,9-10,12H2,1H3,(H,24,25)/t14-/m1/s1
InChIKeyBMXKWQUREKJVRH-CQSZACIVSA-N
MW410.50 g/mol
LogP4.20
Rot. Bonds4

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

[(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 4H-thieno[3,2-c]chromene-2-carboxylate (PubChem CID 7620878) has the molecular formula C22H22N2O4S and a molecular weight of 410.50 g/mol. Its IUPAC name is [(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 4H-thieno[3,2-c]chromene-2-carboxylate.

Molecular Properties

Compound Name[(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 4H-thieno[3,2-c]chromene-2-carboxylate
PubChem CID7620878
Molecular FormulaC22H22N2O4S
Molecular Weight410.50 g/mol
Exact Mass410.13
IUPAC Name[(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 4H-thieno[3,2-c]chromene-2-carboxylate
SMILESC[C@@H](OC(=O)c1cc2c(s1)-c1ccccc1OC2)C(=O)NC1(C#N)CCCCC1
InChIInChI=1S/C22H22N2O4S/c1-14(20(25)24-22(13-23)9-5-2-6-10-22)28-21(26)18-11-15-12-27-17-8-4-3-7-16(17)19(15)29-18/h3-4,7-8,11,14H,2,5-6,9-10,12H2,1H3,(H,24,25)/t14-/m1/s1
InChIKeyBMXKWQUREKJVRH-CQSZACIVSA-N
XLogP4.20
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate
CID 7253169
[1-(cyclohexylamino)-1-oxopropan-2-yl] 4H-thieno[3,2-c]chromene-2-carboxylate
CID 18104059
[(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
[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate
CID 8508382
[(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 4H-thieno[3,2-c]chromene-2-carboxylate
CID 8943607
[(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 7650004
[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 4H-thieno[3,2-c]chromene-2-carboxylate
CID 8943507
[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 5-methylthiophene-2-carboxylate
CID 7837951
[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 4H-thieno[3,2-c]chromene-2-carboxylate
CID 7620800
[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate
CID 7621427
[1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4H-thieno[3,2-c]chromene-2-carboxylate
CID 16512780

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 4H-thieno[3,2-c]chromene-2-carboxylate?
The IUPAC name of [(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 4H-thieno[3,2-c]chromene-2-carboxylate (CID 7620878) is [(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 4H-thieno[3,2-c]chromene-2-carboxylate.
What is the SMILES notation for [(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 4H-thieno[3,2-c]chromene-2-carboxylate?
The canonical SMILES for [(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 4H-thieno[3,2-c]chromene-2-carboxylate is C[C@@H](OC(=O)c1cc2c(s1)-c1ccccc1OC2)C(=O)NC1(C#N)CCCCC1.
What is the InChIKey of [(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 4H-thieno[3,2-c]chromene-2-carboxylate?
The InChIKey is BMXKWQUREKJVRH-CQSZACIVSA-N. The full InChI is InChI=1S/C22H22N2O4S/c1-14(20(25)24-22(13-23)9-5-2-6-10-22)28-21(26)18-11-15-12-27-17-8-4-3-7-16(17)19(15)29-18/h3-4,7-8,11,14H,2,5-6,9-10,12H2,1H3,(H,24,25)/t14-/m1/s1.
What are the key properties of [(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 4H-thieno[3,2-c]chromene-2-carboxylate?
[(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 4H-thieno[3,2-c]chromene-2-carboxylate has a molecular weight of 410.50 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 4H-thieno[3,2-c]chromene-2-carboxylate is sourced from PubChem (CID 7620878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).