N-[[2-(bromomethyl)cyclohexyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

C17H24BrNOS — CID 114317527

IUPACN-[[2-(bromomethyl)cyclohexyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESO=C(NCC1CCCCC1CBr)c1cc2c(s1)CCCC2
InChIInChI=1S/C17H24BrNOS/c18-10-13-6-1-2-7-14(13)11-19-17(20)16-9-12-5-3-4-8-15(12)21-16/h9,13-14H,1-8,10-11H2,(H,19,20)
InChIKeyUOGVTYCJNMJDAX-UHFFFAOYSA-N
MW370.36 g/mol
LogP4.56
Rot. Bonds4

About N-[[2-(bromomethyl)cyclohexyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

N-[[2-(bromomethyl)cyclohexyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (PubChem CID 114317527) has the molecular formula C17H24BrNOS and a molecular weight of 370.36 g/mol. Its IUPAC name is N-[[2-(bromomethyl)cyclohexyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[2-(bromomethyl)cyclohexyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
PubChem CID114317527
Molecular FormulaC17H24BrNOS
Molecular Weight370.36 g/mol
Exact Mass369.08
IUPAC NameN-[[2-(bromomethyl)cyclohexyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESO=C(NCC1CCCCC1CBr)c1cc2c(s1)CCCC2
InChIInChI=1S/C17H24BrNOS/c18-10-13-6-1-2-7-14(13)11-19-17(20)16-9-12-5-3-4-8-15(12)21-16/h9,13-14H,1-8,10-11H2,(H,19,20)
InChIKeyUOGVTYCJNMJDAX-UHFFFAOYSA-N
XLogP4.56
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.36
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-[[2-(bromomethyl)cyclopentyl]methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide
CID 114317282
N-[2-(bromomethyl)cyclohexyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 114179653
N-[2-[(2-hydroxycyclopentyl)methylamino]-2-oxoethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 111471296
N-[(3-bromocyclopentyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 106127943
4,5-dibromo-N-[[2-(bromomethyl)cyclopentyl]methyl]thiophene-2-carboxamide
CID 113276196
N-[[1-(bromomethyl)cyclopropyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 115456439
N-(2-bromocyclohexyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 114312122
N-[2-(chloromethyl)cyclopentyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 114179378
N-[(2-hydroxycyclohexyl)methyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 64927534
N-[(2-chlorocyclohexyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide
CID 114301654
N-(3-bromo-2,2-dimethylpropyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 115364958
N-(2-hydroxyethyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 43389911

Frequently Asked Questions

What is the IUPAC name of N-[[2-(bromomethyl)cyclohexyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[[2-(bromomethyl)cyclohexyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (CID 114317527) is N-[[2-(bromomethyl)cyclohexyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[[2-(bromomethyl)cyclohexyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[[2-(bromomethyl)cyclohexyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is O=C(NCC1CCCCC1CBr)c1cc2c(s1)CCCC2.
What is the InChIKey of N-[[2-(bromomethyl)cyclohexyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The InChIKey is UOGVTYCJNMJDAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrNOS/c18-10-13-6-1-2-7-14(13)11-19-17(20)16-9-12-5-3-4-8-15(12)21-16/h9,13-14H,1-8,10-11H2,(H,19,20).
What are the key properties of N-[[2-(bromomethyl)cyclohexyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
N-[[2-(bromomethyl)cyclohexyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide has a molecular weight of 370.36 g/mol, XLogP of 4.56, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(bromomethyl)cyclohexyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 114317527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).