N-butan-2-yl-3-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]propanamide

C15H23ClN2OS — CID 82689739

IUPACN-butan-2-yl-3-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]propanamide
SMILESCCC(C)NC(=O)CCNC1CCCc2sc(Cl)cc21
InChIInChI=1S/C15H23ClN2OS/c1-3-10(2)18-15(19)7-8-17-12-5-4-6-13-11(12)9-14(16)20-13/h9-10,12,17H,3-8H2,1-2H3,(H,18,19)
InChIKeyJIMVRXQIBQBUOC-UHFFFAOYSA-N
MW314.88 g/mol
LogP3.67
Rot. Bonds6

About N-butan-2-yl-3-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]propanamide

N-butan-2-yl-3-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]propanamide (PubChem CID 82689739) has the molecular formula C15H23ClN2OS and a molecular weight of 314.88 g/mol. Its IUPAC name is N-butan-2-yl-3-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]propanamide.

Molecular Properties

Compound NameN-butan-2-yl-3-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]propanamide
PubChem CID82689739
Molecular FormulaC15H23ClN2OS
Molecular Weight314.88 g/mol
Exact Mass314.12
IUPAC NameN-butan-2-yl-3-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]propanamide
SMILESCCC(C)NC(=O)CCNC1CCCc2sc(Cl)cc21
InChIInChI=1S/C15H23ClN2OS/c1-3-10(2)18-15(19)7-8-17-12-5-4-6-13-11(12)9-14(16)20-13/h9-10,12,17H,3-8H2,1-2H3,(H,18,19)
InChIKeyJIMVRXQIBQBUOC-UHFFFAOYSA-N
XLogP3.67
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.88
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-butan-2-yl-3-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]propanamide with MolForge

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Related Compounds

N-butan-2-yl-3-[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]propanamide
CID 82689664
3-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]propanamide
CID 82686064
3-[(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)amino]-N-methylpropanamide
CID 81252804
2-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-N-methylacetamide
CID 82686960
2-[(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)amino]-N-propan-2-ylacetamide
CID 81251948
tert-butyl N-[2-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]ethyl]carbamate
CID 107241349
5-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-2-methylpentan-1-ol
CID 106157693
2-chloro-N-pentan-2-yl-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82687335
2-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]acetamide
CID 82686236
N-butan-2-yl-3-[(6-methyl-2,3-dihydro-1H-inden-1-yl)amino]propanamide
CID 81334511
2-chloro-N-(2-methylpentan-3-yl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82689748
3-[(5-amino-2,3-dihydro-1H-inden-1-yl)amino]-N-butan-2-ylpropanamide
CID 79730548

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-3-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]propanamide?
The IUPAC name of N-butan-2-yl-3-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]propanamide (CID 82689739) is N-butan-2-yl-3-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]propanamide.
What is the SMILES notation for N-butan-2-yl-3-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]propanamide?
The canonical SMILES for N-butan-2-yl-3-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]propanamide is CCC(C)NC(=O)CCNC1CCCc2sc(Cl)cc21.
What is the InChIKey of N-butan-2-yl-3-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]propanamide?
The InChIKey is JIMVRXQIBQBUOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClN2OS/c1-3-10(2)18-15(19)7-8-17-12-5-4-6-13-11(12)9-14(16)20-13/h9-10,12,17H,3-8H2,1-2H3,(H,18,19).
What are the key properties of N-butan-2-yl-3-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]propanamide?
N-butan-2-yl-3-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]propanamide has a molecular weight of 314.88 g/mol, XLogP of 3.67, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-3-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]propanamide is sourced from PubChem (CID 82689739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).