3-amino-6-chloro-N-hex-5-ynyl-1-benzothiophene-2-carboxamide

C15H15ClN2OS — CID 106215539

IUPAC3-amino-6-chloro-N-hex-5-ynyl-1-benzothiophene-2-carboxamide
SMILESC#CCCCCNC(=O)c1sc2cc(Cl)ccc2c1N
InChIInChI=1S/C15H15ClN2OS/c1-2-3-4-5-8-18-15(19)14-13(17)11-7-6-10(16)9-12(11)20-14/h1,6-7,9H,3-5,8,17H2,(H,18,19)
InChIKeyVVXWUEFVZQSHTL-UHFFFAOYSA-N
MW306.82 g/mol
LogP3.67
Rot. Bonds5

About 3-amino-6-chloro-N-hex-5-ynyl-1-benzothiophene-2-carboxamide

3-amino-6-chloro-N-hex-5-ynyl-1-benzothiophene-2-carboxamide (PubChem CID 106215539) has the molecular formula C15H15ClN2OS and a molecular weight of 306.82 g/mol. Its IUPAC name is 3-amino-6-chloro-N-hex-5-ynyl-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-amino-6-chloro-N-hex-5-ynyl-1-benzothiophene-2-carboxamide
PubChem CID106215539
Molecular FormulaC15H15ClN2OS
Molecular Weight306.82 g/mol
Exact Mass306.06
IUPAC Name3-amino-6-chloro-N-hex-5-ynyl-1-benzothiophene-2-carboxamide
SMILESC#CCCCCNC(=O)c1sc2cc(Cl)ccc2c1N
InChIInChI=1S/C15H15ClN2OS/c1-2-3-4-5-8-18-15(19)14-13(17)11-7-6-10(16)9-12(11)20-14/h1,6-7,9H,3-5,8,17H2,(H,18,19)
InChIKeyVVXWUEFVZQSHTL-UHFFFAOYSA-N
XLogP3.67
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.82
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3-aminopropyl)-3,6-dichloro-1-benzothiophene-2-carboxamide;hydrochloride
CID 119408040
3-amino-N-(5-hydroxypentyl)-6-methyl-1-benzothiophene-2-carboxamide
CID 107323866
3,6-dichloro-N-(6-hydroxyhexyl)-1-benzothiophene-2-carboxamide
CID 103919460
3-amino-5-chloro-N-pent-3-ynyl-1-benzothiophene-2-carboxamide
CID 116645668
3-amino-N-[3-(2-hydroxyethoxy)propyl]-6-methyl-1-benzothiophene-2-carboxamide
CID 106311382
2,4-dichloro-N-pent-4-ynylbenzamide
CID 103709106
4-amino-2-chloro-N-hex-5-ynylbenzamide
CID 106208110
3-amino-6-bromo-N-(3-methylsulfanylpropyl)-1-benzothiophene-2-carboxamide
CID 114907968
5-chloro-N-hex-5-ynylpyridine-2-carboxamide
CID 103757956
3-amino-5-chloro-N-(3-hydroxy-2,2-dimethylpropyl)-1-benzothiophene-2-carboxamide
CID 115366289
3,6-dichloro-N-ethyl-1-benzothiophene-2-carboxamide
CID 47099946
N-(2-amino-2-oxoethyl)-3,6-dichloro-1-benzothiophene-2-carboxamide
CID 60675704

Frequently Asked Questions

What is the IUPAC name of 3-amino-6-chloro-N-hex-5-ynyl-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-amino-6-chloro-N-hex-5-ynyl-1-benzothiophene-2-carboxamide (CID 106215539) is 3-amino-6-chloro-N-hex-5-ynyl-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-amino-6-chloro-N-hex-5-ynyl-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-amino-6-chloro-N-hex-5-ynyl-1-benzothiophene-2-carboxamide is C#CCCCCNC(=O)c1sc2cc(Cl)ccc2c1N.
What is the InChIKey of 3-amino-6-chloro-N-hex-5-ynyl-1-benzothiophene-2-carboxamide?
The InChIKey is VVXWUEFVZQSHTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2OS/c1-2-3-4-5-8-18-15(19)14-13(17)11-7-6-10(16)9-12(11)20-14/h1,6-7,9H,3-5,8,17H2,(H,18,19).
What are the key properties of 3-amino-6-chloro-N-hex-5-ynyl-1-benzothiophene-2-carboxamide?
3-amino-6-chloro-N-hex-5-ynyl-1-benzothiophene-2-carboxamide has a molecular weight of 306.82 g/mol, XLogP of 3.67, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-chloro-N-hex-5-ynyl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 106215539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).