[1-(cyclopentylamino)-1-oxopropan-2-yl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate

C19H21ClN2O4S — CID 3954944

IUPAC[1-(cyclopentylamino)-1-oxopropan-2-yl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
SMILESCC(OC(=O)CNC(=O)c1sc2ccccc2c1Cl)C(=O)NC1CCCC1
InChIInChI=1S/C19H21ClN2O4S/c1-11(18(24)22-12-6-2-3-7-12)26-15(23)10-21-19(25)17-16(20)13-8-4-5-9-14(13)27-17/h4-5,8-9,11-12H,2-3,6-7,10H2,1H3,(H,21,25)(H,22,24)
InChIKeyBTQSHWJOQAHAHE-UHFFFAOYSA-N
MW408.91 g/mol
LogP3.28
Rot. Bonds6

About [1-(cyclopentylamino)-1-oxopropan-2-yl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate

[1-(cyclopentylamino)-1-oxopropan-2-yl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate (PubChem CID 3954944) has the molecular formula C19H21ClN2O4S and a molecular weight of 408.91 g/mol. Its IUPAC name is [1-(cyclopentylamino)-1-oxopropan-2-yl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate.

Molecular Properties

Compound Name[1-(cyclopentylamino)-1-oxopropan-2-yl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
PubChem CID3954944
Molecular FormulaC19H21ClN2O4S
Molecular Weight408.91 g/mol
Exact Mass408.09
IUPAC Name[1-(cyclopentylamino)-1-oxopropan-2-yl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
SMILESCC(OC(=O)CNC(=O)c1sc2ccccc2c1Cl)C(=O)NC1CCCC1
InChIInChI=1S/C19H21ClN2O4S/c1-11(18(24)22-12-6-2-3-7-12)26-15(23)10-21-19(25)17-16(20)13-8-4-5-9-14(13)27-17/h4-5,8-9,11-12H,2-3,6-7,10H2,1H3,(H,21,25)(H,22,24)
InChIKeyBTQSHWJOQAHAHE-UHFFFAOYSA-N
XLogP3.28
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.91
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [1-(cyclopentylamino)-1-oxopropan-2-yl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate with MolForge

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Related Compounds

[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
CID 7170519
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate
CID 2631136
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
CID 2563938
[1-oxo-1-(1-phenylethylamino)propan-2-yl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
CID 42975697
[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
CID 4875391
[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
CID 41308917
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
CID 7240859
ethyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
CID 2166794
[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl] 3-methyl-1-benzothiophene-2-carboxylate
CID 8666350
1-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-3-cyclohexylurea
CID 2837015
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 2-[(3-methoxybenzoyl)amino]acetate
CID 7882218
(2-methylphenyl)methyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
CID 16577291

Frequently Asked Questions

What is the IUPAC name of [1-(cyclopentylamino)-1-oxopropan-2-yl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate?
The IUPAC name of [1-(cyclopentylamino)-1-oxopropan-2-yl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate (CID 3954944) is [1-(cyclopentylamino)-1-oxopropan-2-yl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate.
What is the SMILES notation for [1-(cyclopentylamino)-1-oxopropan-2-yl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate?
The canonical SMILES for [1-(cyclopentylamino)-1-oxopropan-2-yl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate is CC(OC(=O)CNC(=O)c1sc2ccccc2c1Cl)C(=O)NC1CCCC1.
What is the InChIKey of [1-(cyclopentylamino)-1-oxopropan-2-yl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate?
The InChIKey is BTQSHWJOQAHAHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O4S/c1-11(18(24)22-12-6-2-3-7-12)26-15(23)10-21-19(25)17-16(20)13-8-4-5-9-14(13)27-17/h4-5,8-9,11-12H,2-3,6-7,10H2,1H3,(H,21,25)(H,22,24).
What are the key properties of [1-(cyclopentylamino)-1-oxopropan-2-yl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate?
[1-(cyclopentylamino)-1-oxopropan-2-yl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate has a molecular weight of 408.91 g/mol, XLogP of 3.28, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(cyclopentylamino)-1-oxopropan-2-yl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate is sourced from PubChem (CID 3954944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).