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

C14H18BrNOS — CID 115456439

IUPACN-[[1-(bromomethyl)cyclopropyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESO=C(NCC1(CBr)CC1)c1cc2c(s1)CCCC2
InChIInChI=1S/C14H18BrNOS/c15-8-14(5-6-14)9-16-13(17)12-7-10-3-1-2-4-11(10)18-12/h7H,1-6,8-9H2,(H,16,17)
InChIKeyYIVBOJNIHAZAES-UHFFFAOYSA-N
MW328.28 g/mol
LogP3.53
Rot. Bonds4

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

N-[[1-(bromomethyl)cyclopropyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (PubChem CID 115456439) has the molecular formula C14H18BrNOS and a molecular weight of 328.28 g/mol. Its IUPAC name is N-[[1-(bromomethyl)cyclopropyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[1-(bromomethyl)cyclopropyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
PubChem CID115456439
Molecular FormulaC14H18BrNOS
Molecular Weight328.28 g/mol
Exact Mass327.03
IUPAC NameN-[[1-(bromomethyl)cyclopropyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESO=C(NCC1(CBr)CC1)c1cc2c(s1)CCCC2
InChIInChI=1S/C14H18BrNOS/c15-8-14(5-6-14)9-16-13(17)12-7-10-3-1-2-4-11(10)18-12/h7H,1-6,8-9H2,(H,16,17)
InChIKeyYIVBOJNIHAZAES-UHFFFAOYSA-N
XLogP3.53
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.28
LogP ≤ 53.53
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-[(1-aminocyclohexyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 119404697
N-[[1-(azetidin-1-ylmethyl)cyclopentyl]methyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 155770317
N-[1-(bromomethyl)cyclohexyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 114314246
N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 120890583
3,3-difluoro-1-[(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonylamino)methyl]cyclobutane-1-carboxylic acid
CID 155770403
N-[[2-(bromomethyl)cyclohexyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 114317527
N-[(3-methyloxetan-3-yl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 78957753
N-[[1-(bromomethyl)cyclopropyl]methyl]-4,5-dimethylthiophene-2-carboxamide
CID 115456441
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
N-(2-bromoprop-2-enyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 47439040
N-[2-(dimethylamino)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 17249265

Frequently Asked Questions

What is the IUPAC name of N-[[1-(bromomethyl)cyclopropyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[[1-(bromomethyl)cyclopropyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (CID 115456439) is N-[[1-(bromomethyl)cyclopropyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[[1-(bromomethyl)cyclopropyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[[1-(bromomethyl)cyclopropyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is O=C(NCC1(CBr)CC1)c1cc2c(s1)CCCC2.
What is the InChIKey of N-[[1-(bromomethyl)cyclopropyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The InChIKey is YIVBOJNIHAZAES-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNOS/c15-8-14(5-6-14)9-16-13(17)12-7-10-3-1-2-4-11(10)18-12/h7H,1-6,8-9H2,(H,16,17).
What are the key properties of N-[[1-(bromomethyl)cyclopropyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
N-[[1-(bromomethyl)cyclopropyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide has a molecular weight of 328.28 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(bromomethyl)cyclopropyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 115456439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).