[1-(cyclopropylamino)-1-oxopropan-2-yl] 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate

C22H27NO4S — CID 42977927

IUPAC[1-(cyclopropylamino)-1-oxopropan-2-yl] 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate
SMILESCC(OC(=O)c1oc2ccccc2c1CSC1CCCCC1)C(=O)NC1CC1
InChIInChI=1S/C22H27NO4S/c1-14(21(24)23-15-11-12-15)26-22(25)20-18(13-28-16-7-3-2-4-8-16)17-9-5-6-10-19(17)27-20/h5-6,9-10,14-16H,2-4,7-8,11-13H2,1H3,(H,23,24)
InChIKeyCRQLDNALZCXZLB-UHFFFAOYSA-N
MW401.53 g/mol
LogP4.82
Rot. Bonds7

About [1-(cyclopropylamino)-1-oxopropan-2-yl] 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate

[1-(cyclopropylamino)-1-oxopropan-2-yl] 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate (PubChem CID 42977927) has the molecular formula C22H27NO4S and a molecular weight of 401.53 g/mol. Its IUPAC name is [1-(cyclopropylamino)-1-oxopropan-2-yl] 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[1-(cyclopropylamino)-1-oxopropan-2-yl] 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate
PubChem CID42977927
Molecular FormulaC22H27NO4S
Molecular Weight401.53 g/mol
Exact Mass401.17
IUPAC Name[1-(cyclopropylamino)-1-oxopropan-2-yl] 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate
SMILESCC(OC(=O)c1oc2ccccc2c1CSC1CCCCC1)C(=O)NC1CC1
InChIInChI=1S/C22H27NO4S/c1-14(21(24)23-15-11-12-15)26-22(25)20-18(13-28-16-7-3-2-4-8-16)17-9-5-6-10-19(17)27-20/h5-6,9-10,14-16H,2-4,7-8,11-13H2,1H3,(H,23,24)
InChIKeyCRQLDNALZCXZLB-UHFFFAOYSA-N
XLogP4.82
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [1-(cyclopropylamino)-1-oxopropan-2-yl] 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate with MolForge

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Related Compounds

3-(cyclohexylsulfanylmethyl)-N-cyclopropyl-1-benzofuran-2-carboxamide
CID 17476804
3-(cyclohexylsulfanylmethyl)-N-propan-2-yl-1-benzofuran-2-carboxamide
CID 27647896
[1-(cyclopentylamino)-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
CID 42969499
3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylic acid
CID 2478636
[(2R)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 7551433
3-(cyclohexylsulfanylmethyl)-N-(2-methylpiperidin-4-yl)-1-benzofuran-2-carboxamide;hydrochloride
CID 120599514
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-oxochromene-2-carboxylate
CID 2630507
[2-(3,4-difluorophenyl)-2-oxoethyl] 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate
CID 2479592
3-(cyclohexylsulfanylmethyl)-N-(2-fluorophenyl)-1-benzofuran-2-carboxamide
CID 3962971
3-(cyclohexylsulfanylmethyl)-N-(2,3,4-trifluorophenyl)-1-benzofuran-2-carboxamide
CID 2413265
3-(cyclohexylsulfanylmethyl)-N-(3,4,5-trimethoxyphenyl)-1-benzofuran-2-carboxamide
CID 55335238
3-(cyclohexylsulfanylmethyl)-N-(2-phenylethyl)-1-benzofuran-2-carboxamide
CID 7945777

Frequently Asked Questions

What is the IUPAC name of [1-(cyclopropylamino)-1-oxopropan-2-yl] 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate?
The IUPAC name of [1-(cyclopropylamino)-1-oxopropan-2-yl] 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate (CID 42977927) is [1-(cyclopropylamino)-1-oxopropan-2-yl] 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate.
What is the SMILES notation for [1-(cyclopropylamino)-1-oxopropan-2-yl] 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate?
The canonical SMILES for [1-(cyclopropylamino)-1-oxopropan-2-yl] 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate is CC(OC(=O)c1oc2ccccc2c1CSC1CCCCC1)C(=O)NC1CC1.
What is the InChIKey of [1-(cyclopropylamino)-1-oxopropan-2-yl] 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate?
The InChIKey is CRQLDNALZCXZLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO4S/c1-14(21(24)23-15-11-12-15)26-22(25)20-18(13-28-16-7-3-2-4-8-16)17-9-5-6-10-19(17)27-20/h5-6,9-10,14-16H,2-4,7-8,11-13H2,1H3,(H,23,24).
What are the key properties of [1-(cyclopropylamino)-1-oxopropan-2-yl] 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate?
[1-(cyclopropylamino)-1-oxopropan-2-yl] 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate has a molecular weight of 401.53 g/mol, XLogP of 4.82, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(cyclopropylamino)-1-oxopropan-2-yl] 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate is sourced from PubChem (CID 42977927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).