4-[(3-chloro-1-benzothiophen-2-yl)methyl-propan-2-ylamino]butanoic acid

C16H20ClNO2S — CID 60834123

IUPAC4-[(3-chloro-1-benzothiophen-2-yl)methyl-propan-2-ylamino]butanoic acid
SMILESCC(C)N(CCCC(=O)O)Cc1sc2ccccc2c1Cl
InChIInChI=1S/C16H20ClNO2S/c1-11(2)18(9-5-8-15(19)20)10-14-16(17)12-6-3-4-7-13(12)21-14/h3-4,6-7,11H,5,8-10H2,1-2H3,(H,19,20)
InChIKeyIOGDVFSWBAUGQH-UHFFFAOYSA-N
MW325.86 g/mol
LogP4.63
Rot. Bonds7

About 4-[(3-chloro-1-benzothiophen-2-yl)methyl-propan-2-ylamino]butanoic acid

4-[(3-chloro-1-benzothiophen-2-yl)methyl-propan-2-ylamino]butanoic acid (PubChem CID 60834123) has the molecular formula C16H20ClNO2S and a molecular weight of 325.86 g/mol. Its IUPAC name is 4-[(3-chloro-1-benzothiophen-2-yl)methyl-propan-2-ylamino]butanoic acid.

Molecular Properties

Compound Name4-[(3-chloro-1-benzothiophen-2-yl)methyl-propan-2-ylamino]butanoic acid
PubChem CID60834123
Molecular FormulaC16H20ClNO2S
Molecular Weight325.86 g/mol
Exact Mass325.09
IUPAC Name4-[(3-chloro-1-benzothiophen-2-yl)methyl-propan-2-ylamino]butanoic acid
SMILESCC(C)N(CCCC(=O)O)Cc1sc2ccccc2c1Cl
InChIInChI=1S/C16H20ClNO2S/c1-11(2)18(9-5-8-15(19)20)10-14-16(17)12-6-3-4-7-13(12)21-14/h3-4,6-7,11H,5,8-10H2,1-2H3,(H,19,20)
InChIKeyIOGDVFSWBAUGQH-UHFFFAOYSA-N
XLogP4.63
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.86
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-chloro-1-benzothiophen-2-yl)methyl-methylamino]acetic acid
CID 43442660
methyl 4-[(3-chloro-1-benzothiophen-2-yl)methyl-methylamino]butanoate
CID 62012509
3-[(3-chloro-1-benzothiophen-2-yl)methyl-cyclopropylamino]propanoic acid
CID 60838185
4-[(2-methyl-1H-indol-3-yl)methyl-propan-2-ylamino]butanoic acid
CID 65058874
4-[(2-chloro-3-fluorophenyl)methyl-propan-2-ylamino]butanoic acid
CID 112652712
N'-[(3-chloro-1-benzothiophen-2-yl)methyl]-N'-methylpropane-1,3-diamine
CID 81493676
4-[isoquinolin-4-ylmethyl(propan-2-yl)amino]butanoic acid
CID 104505244
4-[2-phenylpropyl(propan-2-yl)amino]butanoic acid
CID 65058347
4-[propan-2-yl-[[2-(trifluoromethyl)phenyl]methyl]amino]butanoic acid
CID 60833320
N-[(3-chloro-1-benzothiophen-2-yl)methyl]-3-(methanesulfonamido)-N-methylpropanamide
CID 91830777
4-[propan-2-yl(pyridin-4-ylmethyl)amino]butanoic acid
CID 60833614
4-[3-phenylbutyl(propan-2-yl)amino]butanoic acid
CID 65058636

Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloro-1-benzothiophen-2-yl)methyl-propan-2-ylamino]butanoic acid?
The IUPAC name of 4-[(3-chloro-1-benzothiophen-2-yl)methyl-propan-2-ylamino]butanoic acid (CID 60834123) is 4-[(3-chloro-1-benzothiophen-2-yl)methyl-propan-2-ylamino]butanoic acid.
What is the SMILES notation for 4-[(3-chloro-1-benzothiophen-2-yl)methyl-propan-2-ylamino]butanoic acid?
The canonical SMILES for 4-[(3-chloro-1-benzothiophen-2-yl)methyl-propan-2-ylamino]butanoic acid is CC(C)N(CCCC(=O)O)Cc1sc2ccccc2c1Cl.
What is the InChIKey of 4-[(3-chloro-1-benzothiophen-2-yl)methyl-propan-2-ylamino]butanoic acid?
The InChIKey is IOGDVFSWBAUGQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNO2S/c1-11(2)18(9-5-8-15(19)20)10-14-16(17)12-6-3-4-7-13(12)21-14/h3-4,6-7,11H,5,8-10H2,1-2H3,(H,19,20).
What are the key properties of 4-[(3-chloro-1-benzothiophen-2-yl)methyl-propan-2-ylamino]butanoic acid?
4-[(3-chloro-1-benzothiophen-2-yl)methyl-propan-2-ylamino]butanoic acid has a molecular weight of 325.86 g/mol, XLogP of 4.63, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chloro-1-benzothiophen-2-yl)methyl-propan-2-ylamino]butanoic acid is sourced from PubChem (CID 60834123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).