3-amino-5-chloro-N-pent-3-ynyl-1-benzothiophene-2-carboxamide

C14H13ClN2OS — CID 116645668

IUPAC3-amino-5-chloro-N-pent-3-ynyl-1-benzothiophene-2-carboxamide
SMILESCC#CCCNC(=O)c1sc2ccc(Cl)cc2c1N
InChIInChI=1S/C14H13ClN2OS/c1-2-3-4-7-17-14(18)13-12(16)10-8-9(15)5-6-11(10)19-13/h5-6,8H,4,7,16H2,1H3,(H,17,18)
InChIKeyXMGJFGLWQMNVRA-UHFFFAOYSA-N
MW292.79 g/mol
LogP3.28
Rot. Bonds3

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

3-amino-5-chloro-N-pent-3-ynyl-1-benzothiophene-2-carboxamide (PubChem CID 116645668) has the molecular formula C14H13ClN2OS and a molecular weight of 292.79 g/mol. Its IUPAC name is 3-amino-5-chloro-N-pent-3-ynyl-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-amino-5-chloro-N-pent-3-ynyl-1-benzothiophene-2-carboxamide
PubChem CID116645668
Molecular FormulaC14H13ClN2OS
Molecular Weight292.79 g/mol
Exact Mass292.04
IUPAC Name3-amino-5-chloro-N-pent-3-ynyl-1-benzothiophene-2-carboxamide
SMILESCC#CCCNC(=O)c1sc2ccc(Cl)cc2c1N
InChIInChI=1S/C14H13ClN2OS/c1-2-3-4-7-17-14(18)13-12(16)10-8-9(15)5-6-11(10)19-13/h5-6,8H,4,7,16H2,1H3,(H,17,18)
InChIKeyXMGJFGLWQMNVRA-UHFFFAOYSA-N
XLogP3.28
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.79
LogP ≤ 53.28
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

3-amino-5-methyl-N-pent-3-ynyl-1-benzothiophene-2-carboxamide
CID 107932588
3-amino-5-chloro-N-(3-hydroxy-2,2-dimethylpropyl)-1-benzothiophene-2-carboxamide
CID 115366289
3-amino-5-chloro-N-(2-prop-2-enylsulfanylethyl)-1-benzothiophene-2-carboxamide
CID 106433573
3-amino-N-(2-but-3-enoxyethyl)-5-chloro-1-benzothiophene-2-carboxamide
CID 106410285
3-amino-5-chloro-N-(4-hydroxybutan-2-yl)-1-benzothiophene-2-carboxamide
CID 83178744
3-amino-6-chloro-N-hex-5-ynyl-1-benzothiophene-2-carboxamide
CID 106215539
3-amino-5-chloro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-1-benzothiophene-2-carboxamide
CID 79267384
3-amino-5-methyl-N-(2-methylsulfonylethyl)-1-benzothiophene-2-carboxamide
CID 107932222
3-amino-5-chloro-N-(4-methylpiperazin-1-yl)-1-benzothiophene-2-carboxamide
CID 83025313
3-amino-5-methyl-N-(3-methylbutyl)-1-benzothiophene-2-carboxamide
CID 107932105
3-amino-N-(4-amino-4-oxobutyl)-5-methyl-1-benzothiophene-2-carboxamide
CID 107932219
3-amino-N-(5-amino-5-oxopentyl)-5-methyl-1-benzothiophene-2-carboxamide
CID 106241429

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-chloro-N-pent-3-ynyl-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-amino-5-chloro-N-pent-3-ynyl-1-benzothiophene-2-carboxamide (CID 116645668) is 3-amino-5-chloro-N-pent-3-ynyl-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-amino-5-chloro-N-pent-3-ynyl-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-amino-5-chloro-N-pent-3-ynyl-1-benzothiophene-2-carboxamide is CC#CCCNC(=O)c1sc2ccc(Cl)cc2c1N.
What is the InChIKey of 3-amino-5-chloro-N-pent-3-ynyl-1-benzothiophene-2-carboxamide?
The InChIKey is XMGJFGLWQMNVRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2OS/c1-2-3-4-7-17-14(18)13-12(16)10-8-9(15)5-6-11(10)19-13/h5-6,8H,4,7,16H2,1H3,(H,17,18).
What are the key properties of 3-amino-5-chloro-N-pent-3-ynyl-1-benzothiophene-2-carboxamide?
3-amino-5-chloro-N-pent-3-ynyl-1-benzothiophene-2-carboxamide has a molecular weight of 292.79 g/mol, XLogP of 3.28, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-chloro-N-pent-3-ynyl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 116645668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).