methyl (2S)-2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-3-ethylpentanoate

C17H20ClNO3S — CID 95781043

IUPACmethyl (2S)-2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-3-ethylpentanoate
SMILESCCC(CC)[C@H](NC(=O)c1sc2ccccc2c1Cl)C(=O)OC
InChIInChI=1S/C17H20ClNO3S/c1-4-10(5-2)14(17(21)22-3)19-16(20)15-13(18)11-8-6-7-9-12(11)23-15/h6-10,14H,4-5H2,1-3H3,(H,19,20)/t14-/m0/s1
InChIKeyOAQNTHJRPALPAR-AWEZNQCLSA-N
MW353.87 g/mol
LogP4.26
Rot. Bonds6

About methyl (2S)-2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-3-ethylpentanoate

methyl (2S)-2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-3-ethylpentanoate (PubChem CID 95781043) has the molecular formula C17H20ClNO3S and a molecular weight of 353.87 g/mol. Its IUPAC name is methyl (2S)-2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-3-ethylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-3-ethylpentanoate
PubChem CID95781043
Molecular FormulaC17H20ClNO3S
Molecular Weight353.87 g/mol
Exact Mass353.09
IUPAC Namemethyl (2S)-2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-3-ethylpentanoate
SMILESCCC(CC)[C@H](NC(=O)c1sc2ccccc2c1Cl)C(=O)OC
InChIInChI=1S/C17H20ClNO3S/c1-4-10(5-2)14(17(21)22-3)19-16(20)15-13(18)11-8-6-7-9-12(11)23-15/h6-10,14H,4-5H2,1-3H3,(H,19,20)/t14-/m0/s1
InChIKeyOAQNTHJRPALPAR-AWEZNQCLSA-N
XLogP4.26
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.87
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S)-2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4-methylpentanoate
CID 890435
3-chloro-N-ethoxy-1-benzothiophene-2-carboxamide
CID 18169005
methyl 3-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-2-hydroxypropanoate
CID 103879219
3-[(3-chloro-1-benzothiophene-2-carbonyl)amino]butanoic acid
CID 43240664
3-chloro-1-benzothiophene-2-carbohydrazide
CID 606925
3-chloro-N-ethyl-1-benzothiophene-2-carboxamide
CID 1080679
3-chloro-N-(2-methylbutan-2-yl)-1-benzothiophene-2-carboxamide
CID 977596
ethyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
CID 2166794
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 2693360
O-propyl N-(3-chloro-1-benzothiophene-2-carbonyl)carbamothioate
CID 2227579
3-chloro-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-1-benzothiophene-2-carboxamide
CID 107844908
3-chloro-N-(2-hydroxypentyl)-1-benzothiophene-2-carboxamide
CID 115700960

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-3-ethylpentanoate?
The IUPAC name of methyl (2S)-2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-3-ethylpentanoate (CID 95781043) is methyl (2S)-2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-3-ethylpentanoate.
What is the SMILES notation for methyl (2S)-2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-3-ethylpentanoate?
The canonical SMILES for methyl (2S)-2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-3-ethylpentanoate is CCC(CC)[C@H](NC(=O)c1sc2ccccc2c1Cl)C(=O)OC.
What is the InChIKey of methyl (2S)-2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-3-ethylpentanoate?
The InChIKey is OAQNTHJRPALPAR-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H20ClNO3S/c1-4-10(5-2)14(17(21)22-3)19-16(20)15-13(18)11-8-6-7-9-12(11)23-15/h6-10,14H,4-5H2,1-3H3,(H,19,20)/t14-/m0/s1.
What are the key properties of methyl (2S)-2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-3-ethylpentanoate?
methyl (2S)-2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-3-ethylpentanoate has a molecular weight of 353.87 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-3-ethylpentanoate is sourced from PubChem (CID 95781043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).