N-(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-pyridin-2-ylquinoline-4-carboxamide

C25H22N4O2S — CID 17065215

IUPACN-(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-pyridin-2-ylquinoline-4-carboxamide
SMILESCC1CCc2c(sc(NC(=O)c3cc(-c4ccccn4)nc4ccccc34)c2C(N)=O)C1
InChIInChI=1S/C25H22N4O2S/c1-14-9-10-16-21(12-14)32-25(22(16)23(26)30)29-24(31)17-13-20(19-8-4-5-11-27-19)28-18-7-3-2-6-15(17)18/h2-8,11,13-14H,9-10,12H2,1H3,(H2,26,30)(H,29,31)
InChIKeyNMEJJYUVQWCWNA-UHFFFAOYSA-N
MW442.54 g/mol
LogP4.83
Rot. Bonds4

About N-(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-pyridin-2-ylquinoline-4-carboxamide

N-(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-pyridin-2-ylquinoline-4-carboxamide (PubChem CID 17065215) has the molecular formula C25H22N4O2S and a molecular weight of 442.54 g/mol. Its IUPAC name is N-(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-pyridin-2-ylquinoline-4-carboxamide.

Molecular Properties

Compound NameN-(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-pyridin-2-ylquinoline-4-carboxamide
PubChem CID17065215
Molecular FormulaC25H22N4O2S
Molecular Weight442.54 g/mol
Exact Mass442.15
IUPAC NameN-(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-pyridin-2-ylquinoline-4-carboxamide
SMILESCC1CCc2c(sc(NC(=O)c3cc(-c4ccccn4)nc4ccccc34)c2C(N)=O)C1
InChIInChI=1S/C25H22N4O2S/c1-14-9-10-16-21(12-14)32-25(22(16)23(26)30)29-24(31)17-13-20(19-8-4-5-11-27-19)28-18-7-3-2-6-15(17)18/h2-8,11,13-14H,9-10,12H2,1H3,(H2,26,30)(H,29,31)
InChIKeyNMEJJYUVQWCWNA-UHFFFAOYSA-N
XLogP4.83
TPSA97.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-pyridin-2-ylquinoline-4-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

N-[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-8-methyl-2-phenylquinoline-4-carboxamide
CID 28924937
N-[(6R)-6-tert-butyl-3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(3-methylphenyl)quinoline-4-carboxamide
CID 28924773
N-[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-methylsulfanylpyridine-3-carboxamide
CID 9120064
N-(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-6-fluoro-2-methylquinoline-4-carboxamide
CID 108802472
N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-phenylquinoline-4-carboxamide
CID 3129357
ethyl 2-[[2-(4-ethylphenyl)quinoline-4-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2862556
ethyl 2-[[2-(4-chlorophenyl)quinoline-4-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5085214
N-(3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-thiophen-2-ylquinoline-4-carboxamide
CID 4150549
N-(3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(5-chlorothiophen-2-yl)quinoline-4-carboxamide
CID 2862673
methyl (6S)-6-methyl-2-[[2-(5-methylfuran-2-yl)quinoline-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1221262
2-[(2,4-dimethylbenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 5167873
(6R)-2-[(4-bromo-3-methoxynaphthalene-2-carbonyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 26019554

Frequently Asked Questions

What is the IUPAC name of N-(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-pyridin-2-ylquinoline-4-carboxamide?
The IUPAC name of N-(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-pyridin-2-ylquinoline-4-carboxamide (CID 17065215) is N-(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-pyridin-2-ylquinoline-4-carboxamide.
What is the SMILES notation for N-(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-pyridin-2-ylquinoline-4-carboxamide?
The canonical SMILES for N-(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-pyridin-2-ylquinoline-4-carboxamide is CC1CCc2c(sc(NC(=O)c3cc(-c4ccccn4)nc4ccccc34)c2C(N)=O)C1.
What is the InChIKey of N-(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-pyridin-2-ylquinoline-4-carboxamide?
The InChIKey is NMEJJYUVQWCWNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O2S/c1-14-9-10-16-21(12-14)32-25(22(16)23(26)30)29-24(31)17-13-20(19-8-4-5-11-27-19)28-18-7-3-2-6-15(17)18/h2-8,11,13-14H,9-10,12H2,1H3,(H2,26,30)(H,29,31).
What are the key properties of N-(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-pyridin-2-ylquinoline-4-carboxamide?
N-(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-pyridin-2-ylquinoline-4-carboxamide has a molecular weight of 442.54 g/mol, XLogP of 4.83, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-pyridin-2-ylquinoline-4-carboxamide is sourced from PubChem (CID 17065215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).