5-(3-aminoprop-1-ynyl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)thiophene-2-carboxamide

C16H16N2OS2 — CID 62845316

IUPAC5-(3-aminoprop-1-ynyl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)thiophene-2-carboxamide
SMILESNCC#Cc1ccc(C(=O)NC2CCCc3sccc32)s1
InChIInChI=1S/C16H16N2OS2/c17-9-2-3-11-6-7-15(21-11)16(19)18-13-4-1-5-14-12(13)8-10-20-14/h6-8,10,13H,1,4-5,9,17H2,(H,18,19)
InChIKeyDIIKOMSMQYMKCU-UHFFFAOYSA-N
MW316.45 g/mol
LogP2.93
Rot. Bonds2

About 5-(3-aminoprop-1-ynyl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)thiophene-2-carboxamide

5-(3-aminoprop-1-ynyl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)thiophene-2-carboxamide (PubChem CID 62845316) has the molecular formula C16H16N2OS2 and a molecular weight of 316.45 g/mol. Its IUPAC name is 5-(3-aminoprop-1-ynyl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)thiophene-2-carboxamide.

Molecular Properties

Compound Name5-(3-aminoprop-1-ynyl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)thiophene-2-carboxamide
PubChem CID62845316
Molecular FormulaC16H16N2OS2
Molecular Weight316.45 g/mol
Exact Mass316.07
IUPAC Name5-(3-aminoprop-1-ynyl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)thiophene-2-carboxamide
SMILESNCC#Cc1ccc(C(=O)NC2CCCc3sccc32)s1
InChIInChI=1S/C16H16N2OS2/c17-9-2-3-11-6-7-15(21-11)16(19)18-13-4-1-5-14-12(13)8-10-20-14/h6-8,10,13H,1,4-5,9,17H2,(H,18,19)
InChIKeyDIIKOMSMQYMKCU-UHFFFAOYSA-N
XLogP2.93
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)thiophene-2-carboxamide
CID 64593278
5-(3-aminoprop-1-ynyl)-N-(3,5-dimethylcyclohexyl)thiophene-2-carboxamide
CID 64733139
4-bromo-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzamide
CID 62844058
2-hydroxy-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzamide
CID 55126711
4-(bromomethyl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzamide
CID 102851620
2-amino-2-methyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)propanamide
CID 62844385
4-oxo-4-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)butanoic acid
CID 62841859
N-[(4S)-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]but-2-ynamide
CID 125142184
2-amino-3,3,3-trifluoro-2-methyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)propanamide
CID 79812112
4-amino-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1H-pyrrole-2-carboxamide
CID 62840417
4-amino-1-methyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyrazole-5-carboxamide
CID 65359853
5-(3-aminoprop-1-ynyl)-N-(oxan-2-ylmethyl)thiophene-2-carboxamide
CID 55013246

Frequently Asked Questions

What is the IUPAC name of 5-(3-aminoprop-1-ynyl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)thiophene-2-carboxamide?
The IUPAC name of 5-(3-aminoprop-1-ynyl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)thiophene-2-carboxamide (CID 62845316) is 5-(3-aminoprop-1-ynyl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)thiophene-2-carboxamide.
What is the SMILES notation for 5-(3-aminoprop-1-ynyl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)thiophene-2-carboxamide?
The canonical SMILES for 5-(3-aminoprop-1-ynyl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)thiophene-2-carboxamide is NCC#Cc1ccc(C(=O)NC2CCCc3sccc32)s1.
What is the InChIKey of 5-(3-aminoprop-1-ynyl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)thiophene-2-carboxamide?
The InChIKey is DIIKOMSMQYMKCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2OS2/c17-9-2-3-11-6-7-15(21-11)16(19)18-13-4-1-5-14-12(13)8-10-20-14/h6-8,10,13H,1,4-5,9,17H2,(H,18,19).
What are the key properties of 5-(3-aminoprop-1-ynyl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)thiophene-2-carboxamide?
5-(3-aminoprop-1-ynyl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)thiophene-2-carboxamide has a molecular weight of 316.45 g/mol, XLogP of 2.93, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-aminoprop-1-ynyl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)thiophene-2-carboxamide is sourced from PubChem (CID 62845316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).