N-[(5-chloro-2,3-dihydro-1-benzothiophen-3-yl)methyl]-N-methylacetamide

C12H14ClNOS — CID 163874573

IUPACN-[(5-chloro-2,3-dihydro-1-benzothiophen-3-yl)methyl]-N-methylacetamide
SMILESCC(=O)N(C)CC1CSc2ccc(Cl)cc21
InChIInChI=1S/C12H14ClNOS/c1-8(15)14(2)6-9-7-16-12-4-3-10(13)5-11(9)12/h3-5,9H,6-7H2,1-2H3
InChIKeyPNTKLBIASBFPGC-UHFFFAOYSA-N
MW255.77 g/mol
LogP3.01
Rot. Bonds2

About N-[(5-chloro-2,3-dihydro-1-benzothiophen-3-yl)methyl]-N-methylacetamide

N-[(5-chloro-2,3-dihydro-1-benzothiophen-3-yl)methyl]-N-methylacetamide (PubChem CID 163874573) has the molecular formula C12H14ClNOS and a molecular weight of 255.77 g/mol. Its IUPAC name is N-[(5-chloro-2,3-dihydro-1-benzothiophen-3-yl)methyl]-N-methylacetamide.

Molecular Properties

Compound NameN-[(5-chloro-2,3-dihydro-1-benzothiophen-3-yl)methyl]-N-methylacetamide
PubChem CID163874573
Molecular FormulaC12H14ClNOS
Molecular Weight255.77 g/mol
Exact Mass255.05
IUPAC NameN-[(5-chloro-2,3-dihydro-1-benzothiophen-3-yl)methyl]-N-methylacetamide
SMILESCC(=O)N(C)CC1CSc2ccc(Cl)cc21
InChIInChI=1S/C12H14ClNOS/c1-8(15)14(2)6-9-7-16-12-4-3-10(13)5-11(9)12/h3-5,9H,6-7H2,1-2H3
InChIKeyPNTKLBIASBFPGC-UHFFFAOYSA-N
XLogP3.01
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.77
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2,3-dihydro-1-benzothiophen-3-yl)methyl]-N-methylacetamide?
The IUPAC name of N-[(5-chloro-2,3-dihydro-1-benzothiophen-3-yl)methyl]-N-methylacetamide (CID 163874573) is N-[(5-chloro-2,3-dihydro-1-benzothiophen-3-yl)methyl]-N-methylacetamide.
What is the SMILES notation for N-[(5-chloro-2,3-dihydro-1-benzothiophen-3-yl)methyl]-N-methylacetamide?
The canonical SMILES for N-[(5-chloro-2,3-dihydro-1-benzothiophen-3-yl)methyl]-N-methylacetamide is CC(=O)N(C)CC1CSc2ccc(Cl)cc21.
What is the InChIKey of N-[(5-chloro-2,3-dihydro-1-benzothiophen-3-yl)methyl]-N-methylacetamide?
The InChIKey is PNTKLBIASBFPGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNOS/c1-8(15)14(2)6-9-7-16-12-4-3-10(13)5-11(9)12/h3-5,9H,6-7H2,1-2H3.
What are the key properties of N-[(5-chloro-2,3-dihydro-1-benzothiophen-3-yl)methyl]-N-methylacetamide?
N-[(5-chloro-2,3-dihydro-1-benzothiophen-3-yl)methyl]-N-methylacetamide has a molecular weight of 255.77 g/mol, XLogP of 3.01, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2,3-dihydro-1-benzothiophen-3-yl)methyl]-N-methylacetamide is sourced from PubChem (CID 163874573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).