N-[3-(2-bromoethoxy)propyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

C14H20BrNO2S — CID 114171460

IUPACN-[3-(2-bromoethoxy)propyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESO=C(NCCCOCCBr)c1cc2c(s1)CCCC2
InChIInChI=1S/C14H20BrNO2S/c15-6-9-18-8-3-7-16-14(17)13-10-11-4-1-2-5-12(11)19-13/h10H,1-9H2,(H,16,17)
InChIKeyOOBSNORPQXEFJJ-UHFFFAOYSA-N
MW346.29 g/mol
LogP3.16
Rot. Bonds7

About N-[3-(2-bromoethoxy)propyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

N-[3-(2-bromoethoxy)propyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (PubChem CID 114171460) has the molecular formula C14H20BrNO2S and a molecular weight of 346.29 g/mol. Its IUPAC name is N-[3-(2-bromoethoxy)propyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-(2-bromoethoxy)propyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
PubChem CID114171460
Molecular FormulaC14H20BrNO2S
Molecular Weight346.29 g/mol
Exact Mass345.04
IUPAC NameN-[3-(2-bromoethoxy)propyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESO=C(NCCCOCCBr)c1cc2c(s1)CCCC2
InChIInChI=1S/C14H20BrNO2S/c15-6-9-18-8-3-7-16-14(17)13-10-11-4-1-2-5-12(11)19-13/h10H,1-9H2,(H,16,17)
InChIKeyOOBSNORPQXEFJJ-UHFFFAOYSA-N
XLogP3.16
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.29
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(2-bromoethoxy)propyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide
CID 106307464
N-(3-hydroxypropyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 43390164
N-(5-hydroxypentyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 107319139
N-(5-hydroxypentyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 107319192
N-(2-hydroxyethyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 43389911
5-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)pentanoic acid
CID 62031929
N-(4-amino-4-sulfanylidenebutyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 62666403
N-(4-hydroxypentyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 107300227
N-[3-(dimethylamino)propyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 86978151
N-(3-cyanopropyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 55209379
N-[2-(dimethylamino)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 17249265
3-hydroxy-N-[2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)ethyl]pyridine-2-carboxamide
CID 56804721

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-bromoethoxy)propyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[3-(2-bromoethoxy)propyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (CID 114171460) is N-[3-(2-bromoethoxy)propyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[3-(2-bromoethoxy)propyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[3-(2-bromoethoxy)propyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is O=C(NCCCOCCBr)c1cc2c(s1)CCCC2.
What is the InChIKey of N-[3-(2-bromoethoxy)propyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The InChIKey is OOBSNORPQXEFJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO2S/c15-6-9-18-8-3-7-16-14(17)13-10-11-4-1-2-5-12(11)19-13/h10H,1-9H2,(H,16,17).
What are the key properties of N-[3-(2-bromoethoxy)propyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
N-[3-(2-bromoethoxy)propyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide has a molecular weight of 346.29 g/mol, XLogP of 3.16, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-bromoethoxy)propyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 114171460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).