methyl 4-[(3-chloro-1-benzothiophen-2-yl)methyl-methylamino]butanoate

C15H18ClNO2S — CID 62012509

IUPACmethyl 4-[(3-chloro-1-benzothiophen-2-yl)methyl-methylamino]butanoate
SMILESCOC(=O)CCCN(C)Cc1sc2ccccc2c1Cl
InChIInChI=1S/C15H18ClNO2S/c1-17(9-5-8-14(18)19-2)10-13-15(16)11-6-3-4-7-12(11)20-13/h3-4,6-7H,5,8-10H2,1-2H3
InChIKeyROWAANMIEUKAIV-UHFFFAOYSA-N
MW311.83 g/mol
LogP3.94
Rot. Bonds6

About methyl 4-[(3-chloro-1-benzothiophen-2-yl)methyl-methylamino]butanoate

methyl 4-[(3-chloro-1-benzothiophen-2-yl)methyl-methylamino]butanoate (PubChem CID 62012509) has the molecular formula C15H18ClNO2S and a molecular weight of 311.83 g/mol. Its IUPAC name is methyl 4-[(3-chloro-1-benzothiophen-2-yl)methyl-methylamino]butanoate.

Molecular Properties

Compound Namemethyl 4-[(3-chloro-1-benzothiophen-2-yl)methyl-methylamino]butanoate
PubChem CID62012509
Molecular FormulaC15H18ClNO2S
Molecular Weight311.83 g/mol
Exact Mass311.07
IUPAC Namemethyl 4-[(3-chloro-1-benzothiophen-2-yl)methyl-methylamino]butanoate
SMILESCOC(=O)CCCN(C)Cc1sc2ccccc2c1Cl
InChIInChI=1S/C15H18ClNO2S/c1-17(9-5-8-14(18)19-2)10-13-15(16)11-6-3-4-7-12(11)20-13/h3-4,6-7H,5,8-10H2,1-2H3
InChIKeyROWAANMIEUKAIV-UHFFFAOYSA-N
XLogP3.94
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.83
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 4-[(3-chloro-1-benzothiophen-2-yl)methyl-methylamino]butanoate with MolForge

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Related Compounds

N'-[(3-chloro-1-benzothiophen-2-yl)methyl]-N'-methylpropane-1,3-diamine
CID 81493676
2-[(3-chloro-1-benzothiophen-2-yl)methyl-methylamino]acetic acid
CID 43442660
2-[(3-chloro-1-benzothiophen-2-yl)methyl-methylamino]-N-propylacetamide
CID 18124346
4-[(3-chloro-1-benzothiophen-2-yl)methyl-propan-2-ylamino]butanoic acid
CID 60834123
2-[(3-chloro-1-benzothiophen-2-yl)methyl-methylamino]-1-piperazin-1-ylethanone;hydrochloride
CID 119915001
methyl 4-[(2-chloro-3-fluorophenyl)methyl-methylamino]butanoate
CID 112654069
3-[(3-chloro-1-benzothiophen-2-yl)methyl-cyclopropylamino]propanoic acid
CID 60838185
N-[(3-chloro-1-benzothiophen-2-yl)methyl]-3-(methanesulfonamido)-N-methylpropanamide
CID 91830777
2-[2-[[(4-methoxy-4-oxobutyl)-methylamino]methyl]phenyl]acetic acid
CID 115463313
methyl 4-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl-methylamino]butanoate
CID 80606553
N-[(3-chloro-1-benzothiophen-2-yl)methyl]-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine
CID 62845017
methyl 4-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]butanoate
CID 62045674

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3-chloro-1-benzothiophen-2-yl)methyl-methylamino]butanoate?
The IUPAC name of methyl 4-[(3-chloro-1-benzothiophen-2-yl)methyl-methylamino]butanoate (CID 62012509) is methyl 4-[(3-chloro-1-benzothiophen-2-yl)methyl-methylamino]butanoate.
What is the SMILES notation for methyl 4-[(3-chloro-1-benzothiophen-2-yl)methyl-methylamino]butanoate?
The canonical SMILES for methyl 4-[(3-chloro-1-benzothiophen-2-yl)methyl-methylamino]butanoate is COC(=O)CCCN(C)Cc1sc2ccccc2c1Cl.
What is the InChIKey of methyl 4-[(3-chloro-1-benzothiophen-2-yl)methyl-methylamino]butanoate?
The InChIKey is ROWAANMIEUKAIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNO2S/c1-17(9-5-8-14(18)19-2)10-13-15(16)11-6-3-4-7-12(11)20-13/h3-4,6-7H,5,8-10H2,1-2H3.
What are the key properties of methyl 4-[(3-chloro-1-benzothiophen-2-yl)methyl-methylamino]butanoate?
methyl 4-[(3-chloro-1-benzothiophen-2-yl)methyl-methylamino]butanoate has a molecular weight of 311.83 g/mol, XLogP of 3.94, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3-chloro-1-benzothiophen-2-yl)methyl-methylamino]butanoate is sourced from PubChem (CID 62012509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).