methyl (2S)-2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4-methylpentanoate

C16H18ClNO3S — CID 890435

IUPACmethyl (2S)-2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C16H18ClNO3S/c1-9(2)8-11(16(20)21-3)18-15(19)14-13(17)10-6-4-5-7-12(10)22-14/h4-7,9,11H,8H2,1-3H3,(H,18,19)/t11-/m0/s1
InChIKeyFWQQRQCYPMLWHA-NSHDSACASA-N
MW339.84 g/mol
LogP3.87
Rot. Bonds5

About methyl (2S)-2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4-methylpentanoate

methyl (2S)-2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4-methylpentanoate (PubChem CID 890435) has the molecular formula C16H18ClNO3S and a molecular weight of 339.84 g/mol. Its IUPAC name is methyl (2S)-2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4-methylpentanoate
PubChem CID890435
Molecular FormulaC16H18ClNO3S
Molecular Weight339.84 g/mol
Exact Mass339.07
IUPAC Namemethyl (2S)-2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C16H18ClNO3S/c1-9(2)8-11(16(20)21-3)18-15(19)14-13(17)10-6-4-5-7-12(10)22-14/h4-7,9,11H,8H2,1-3H3,(H,18,19)/t11-/m0/s1
InChIKeyFWQQRQCYPMLWHA-NSHDSACASA-N
XLogP3.87
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.84
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S)-2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-3-ethylpentanoate
CID 95781043
3-[(3-chloro-1-benzothiophene-2-carbonyl)amino]butanoic acid
CID 43240664
N-[1-[2-(3-chloro-1-benzothiophene-2-carbonyl)hydrazinyl]-4-methyl-1-oxopentan-2-yl]-2-methylbenzamide
CID 3909200
methyl 3-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-2-hydroxypropanoate
CID 103879219
3-chloro-1-benzothiophene-2-carbohydrazide
CID 606925
3-chloro-N-ethoxy-1-benzothiophene-2-carboxamide
CID 18169005
methyl 2-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]-3-hydroxypropanoate
CID 43405727
dimethyl (2S)-2-[[3-chloro-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]amino]butanedioate
CID 99790836
3-chloro-N-ethyl-1-benzothiophene-2-carboxamide
CID 1080679
O-propan-2-yl N-(3-chloro-1-benzothiophene-2-carbonyl)carbamothioate
CID 780000
O-propyl N-(3-chloro-1-benzothiophene-2-carbonyl)carbamothioate
CID 2227579
3-chloro-N-(2-methylbutan-2-yl)-1-benzothiophene-2-carboxamide
CID 977596

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4-methylpentanoate?
The IUPAC name of methyl (2S)-2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4-methylpentanoate (CID 890435) is methyl (2S)-2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4-methylpentanoate?
The canonical SMILES for methyl (2S)-2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4-methylpentanoate is COC(=O)[C@H](CC(C)C)NC(=O)c1sc2ccccc2c1Cl.
What is the InChIKey of methyl (2S)-2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4-methylpentanoate?
The InChIKey is FWQQRQCYPMLWHA-NSHDSACASA-N. The full InChI is InChI=1S/C16H18ClNO3S/c1-9(2)8-11(16(20)21-3)18-15(19)14-13(17)10-6-4-5-7-12(10)22-14/h4-7,9,11H,8H2,1-3H3,(H,18,19)/t11-/m0/s1.
What are the key properties of methyl (2S)-2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4-methylpentanoate?
methyl (2S)-2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4-methylpentanoate has a molecular weight of 339.84 g/mol, XLogP of 3.87, 5 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]-4-methylpentanoate is sourced from PubChem (CID 890435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).