N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)tetracene-1-carboxamide

C28H20N2OS — CID 175597027

IUPACN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)tetracene-1-carboxamide
SMILESN#Cc1c(NC(=O)c2cccc3cc4cc5ccccc5cc4cc23)sc2c1CCCC2
InChIInChI=1S/C28H20N2OS/c29-16-25-22-9-3-4-11-26(22)32-28(25)30-27(31)23-10-5-8-19-14-20-12-17-6-1-2-7-18(17)13-21(20)15-24(19)23/h1-2,5-8,10,12-15H,3-4,9,11H2,(H,30,31)
InChIKeyCCJRMNIMYRLSAL-UHFFFAOYSA-N
MW432.55 g/mol
LogP7.21
Rot. Bonds2

About N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)tetracene-1-carboxamide

N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)tetracene-1-carboxamide (PubChem CID 175597027) has the molecular formula C28H20N2OS and a molecular weight of 432.55 g/mol. Its IUPAC name is N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)tetracene-1-carboxamide.

Molecular Properties

Compound NameN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)tetracene-1-carboxamide
PubChem CID175597027
Molecular FormulaC28H20N2OS
Molecular Weight432.55 g/mol
Exact Mass432.13
IUPAC NameN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)tetracene-1-carboxamide
SMILESN#Cc1c(NC(=O)c2cccc3cc4cc5ccccc5cc4cc23)sc2c1CCCC2
InChIInChI=1S/C28H20N2OS/c29-16-25-22-9-3-4-11-26(22)32-28(25)30-27(31)23-10-5-8-19-14-20-12-17-6-1-2-7-18(17)13-21(20)15-24(19)23/h1-2,5-8,10,12-15H,3-4,9,11H2,(H,30,31)
InChIKeyCCJRMNIMYRLSAL-UHFFFAOYSA-N
XLogP7.21
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.55
LogP ≤ 57.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)naphthalene-1-carboxamide;hydrate
CID 16760525
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)naphthalene-1-carboxamide
CID 924830
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)naphthalene-2-carboxamide
CID 962559
1-N,3-N-bis(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzene-1,3-dicarboxamide
CID 4642174
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,2-dihydroacenaphthylene-5-carboxamide
CID 2197102
1-N,4-N-bis(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzene-1,4-dicarboxamide
CID 2452546
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-methoxybenzamide
CID 2175832
N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-2-methoxybenzamide
CID 4155584
4-bromo-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-methoxynaphthalene-2-carboxamide
CID 2237313
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-methylsulfanylbenzamide
CID 7565003
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-fluorobenzamide;N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-methylbenzamide;methane
CID 159224001
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(difluoromethoxy)benzamide
CID 3461304

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)tetracene-1-carboxamide?
The IUPAC name of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)tetracene-1-carboxamide (CID 175597027) is N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)tetracene-1-carboxamide.
What is the SMILES notation for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)tetracene-1-carboxamide?
The canonical SMILES for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)tetracene-1-carboxamide is N#Cc1c(NC(=O)c2cccc3cc4cc5ccccc5cc4cc23)sc2c1CCCC2.
What is the InChIKey of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)tetracene-1-carboxamide?
The InChIKey is CCJRMNIMYRLSAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20N2OS/c29-16-25-22-9-3-4-11-26(22)32-28(25)30-27(31)23-10-5-8-19-14-20-12-17-6-1-2-7-18(17)13-21(20)15-24(19)23/h1-2,5-8,10,12-15H,3-4,9,11H2,(H,30,31).
What are the key properties of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)tetracene-1-carboxamide?
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)tetracene-1-carboxamide has a molecular weight of 432.55 g/mol, XLogP of 7.21, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)tetracene-1-carboxamide is sourced from PubChem (CID 175597027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).