3-amino-4-bromo-N-(3-methylcyclohexyl)-1-benzothiophene-2-carboxamide

C16H19BrN2OS — CID 114888956

IUPAC3-amino-4-bromo-N-(3-methylcyclohexyl)-1-benzothiophene-2-carboxamide
SMILESCC1CCCC(NC(=O)c2sc3cccc(Br)c3c2N)C1
InChIInChI=1S/C16H19BrN2OS/c1-9-4-2-5-10(8-9)19-16(20)15-14(18)13-11(17)6-3-7-12(13)21-15/h3,6-7,9-10H,2,4-5,8,18H2,1H3,(H,19,20)
InChIKeyBBDILNACTFNFKE-UHFFFAOYSA-N
MW367.31 g/mol
LogP4.55
Rot. Bonds2

About 3-amino-4-bromo-N-(3-methylcyclohexyl)-1-benzothiophene-2-carboxamide

3-amino-4-bromo-N-(3-methylcyclohexyl)-1-benzothiophene-2-carboxamide (PubChem CID 114888956) has the molecular formula C16H19BrN2OS and a molecular weight of 367.31 g/mol. Its IUPAC name is 3-amino-4-bromo-N-(3-methylcyclohexyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-amino-4-bromo-N-(3-methylcyclohexyl)-1-benzothiophene-2-carboxamide
PubChem CID114888956
Molecular FormulaC16H19BrN2OS
Molecular Weight367.31 g/mol
Exact Mass366.04
IUPAC Name3-amino-4-bromo-N-(3-methylcyclohexyl)-1-benzothiophene-2-carboxamide
SMILESCC1CCCC(NC(=O)c2sc3cccc(Br)c3c2N)C1
InChIInChI=1S/C16H19BrN2OS/c1-9-4-2-5-10(8-9)19-16(20)15-14(18)13-11(17)6-3-7-12(13)21-15/h3,6-7,9-10H,2,4-5,8,18H2,1H3,(H,19,20)
InChIKeyBBDILNACTFNFKE-UHFFFAOYSA-N
XLogP4.55
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.31
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-5-methyl-N-(3-methylcyclohexyl)-1-benzothiophene-2-carboxamide
CID 107932175
3-amino-4-bromo-N-(cyclopropylmethyl)-1-benzothiophene-2-carboxamide
CID 114888877
3-amino-4-bromo-N-[(3-hydroxycyclobutyl)methyl]-1-benzothiophene-2-carboxamide
CID 114889212
3-amino-4-bromo-N-[1-(methylamino)-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide
CID 114889047
3-amino-4-bromo-N-(thian-4-ylmethyl)-1-benzothiophene-2-carboxamide
CID 114889327
3-amino-4-fluoro-N-(2-methylcyclopentyl)-1-benzothiophene-2-carboxamide
CID 79510859
3-amino-4-bromo-N-hexyl-1-benzothiophene-2-carboxamide
CID 114889180
3-amino-4-bromo-N-(1-hydroxy-3-methylbutan-2-yl)-1-benzothiophene-2-carboxamide
CID 114889220
3-amino-4-bromo-N-(3-ethoxypropyl)-1-benzothiophene-2-carboxamide
CID 114888910
5-bromo-N-(3-methylcyclohexyl)thiophene-3-carboxamide
CID 43424605
3-amino-4-bromo-N-(1-thiophen-2-ylethyl)-1-benzothiophene-2-carboxamide
CID 114888970
3-amino-4-bromo-N-[(E)-pent-3-enyl]-1-benzothiophene-2-carboxamide
CID 114889298

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-bromo-N-(3-methylcyclohexyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-amino-4-bromo-N-(3-methylcyclohexyl)-1-benzothiophene-2-carboxamide (CID 114888956) is 3-amino-4-bromo-N-(3-methylcyclohexyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-amino-4-bromo-N-(3-methylcyclohexyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-amino-4-bromo-N-(3-methylcyclohexyl)-1-benzothiophene-2-carboxamide is CC1CCCC(NC(=O)c2sc3cccc(Br)c3c2N)C1.
What is the InChIKey of 3-amino-4-bromo-N-(3-methylcyclohexyl)-1-benzothiophene-2-carboxamide?
The InChIKey is BBDILNACTFNFKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2OS/c1-9-4-2-5-10(8-9)19-16(20)15-14(18)13-11(17)6-3-7-12(13)21-15/h3,6-7,9-10H,2,4-5,8,18H2,1H3,(H,19,20).
What are the key properties of 3-amino-4-bromo-N-(3-methylcyclohexyl)-1-benzothiophene-2-carboxamide?
3-amino-4-bromo-N-(3-methylcyclohexyl)-1-benzothiophene-2-carboxamide has a molecular weight of 367.31 g/mol, XLogP of 4.55, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-bromo-N-(3-methylcyclohexyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 114888956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).