2-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-N-methylacetamide

C11H15ClN2OS — CID 82686960

IUPAC2-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-N-methylacetamide
SMILESCNC(=O)CNC1CCCc2sc(Cl)cc21
InChIInChI=1S/C11H15ClN2OS/c1-13-11(15)6-14-8-3-2-4-9-7(8)5-10(12)16-9/h5,8,14H,2-4,6H2,1H3,(H,13,15)
InChIKeyPXGKWONECTYEGC-UHFFFAOYSA-N
MW258.77 g/mol
LogP2.11
Rot. Bonds3

About 2-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-N-methylacetamide

2-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-N-methylacetamide (PubChem CID 82686960) has the molecular formula C11H15ClN2OS and a molecular weight of 258.77 g/mol. Its IUPAC name is 2-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-N-methylacetamide.

Molecular Properties

Compound Name2-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-N-methylacetamide
PubChem CID82686960
Molecular FormulaC11H15ClN2OS
Molecular Weight258.77 g/mol
Exact Mass258.06
IUPAC Name2-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-N-methylacetamide
SMILESCNC(=O)CNC1CCCc2sc(Cl)cc21
InChIInChI=1S/C11H15ClN2OS/c1-13-11(15)6-14-8-3-2-4-9-7(8)5-10(12)16-9/h5,8,14H,2-4,6H2,1H3,(H,13,15)
InChIKeyPXGKWONECTYEGC-UHFFFAOYSA-N
XLogP2.11
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.77
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]acetamide
CID 82686236
2-[(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)amino]-N-propan-2-ylacetamide
CID 81251948
2-chloro-N-(2-methylprop-2-enyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 114615539
3-[(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)amino]-N-methylpropanamide
CID 81252804
3-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]propanamide
CID 82686064
3-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-2,2-dimethylpropanamide
CID 114167065
2-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-N-methylethanesulfonamide
CID 114174798
2-[(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)amino]-N-(2-methoxyethyl)acetamide
CID 112552936
N-butan-2-yl-3-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]propanamide
CID 82689739
4-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]butan-1-ol
CID 106840669
tert-butyl N-[2-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]ethyl]carbamate
CID 107241349
N-cyclopropyl-2-[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]acetamide
CID 82686761

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-N-methylacetamide?
The IUPAC name of 2-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-N-methylacetamide (CID 82686960) is 2-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-N-methylacetamide.
What is the SMILES notation for 2-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-N-methylacetamide?
The canonical SMILES for 2-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-N-methylacetamide is CNC(=O)CNC1CCCc2sc(Cl)cc21.
What is the InChIKey of 2-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-N-methylacetamide?
The InChIKey is PXGKWONECTYEGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN2OS/c1-13-11(15)6-14-8-3-2-4-9-7(8)5-10(12)16-9/h5,8,14H,2-4,6H2,1H3,(H,13,15).
What are the key properties of 2-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-N-methylacetamide?
2-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-N-methylacetamide has a molecular weight of 258.77 g/mol, XLogP of 2.11, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-N-methylacetamide is sourced from PubChem (CID 82686960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).