N-[3-(azepan-1-yl)propyl]-5-methyl-4-oxothieno[3,2-c]quinoline-2-carboxamide

C22H27N3O2S — CID 20857481

IUPACN-[3-(azepan-1-yl)propyl]-5-methyl-4-oxothieno[3,2-c]quinoline-2-carboxamide
SMILESCn1c(=O)c2cc(C(=O)NCCCN3CCCCCC3)sc2c2ccccc21
InChIInChI=1S/C22H27N3O2S/c1-24-18-10-5-4-9-16(18)20-17(22(24)27)15-19(28-20)21(26)23-11-8-14-25-12-6-2-3-7-13-25/h4-5,9-10,15H,2-3,6-8,11-14H2,1H3,(H,23,26)
InChIKeyNVFMMXVDSJFVNO-UHFFFAOYSA-N
MW397.54 g/mol
LogP3.75
Rot. Bonds5

About N-[3-(azepan-1-yl)propyl]-5-methyl-4-oxothieno[3,2-c]quinoline-2-carboxamide

N-[3-(azepan-1-yl)propyl]-5-methyl-4-oxothieno[3,2-c]quinoline-2-carboxamide (PubChem CID 20857481) has the molecular formula C22H27N3O2S and a molecular weight of 397.54 g/mol. Its IUPAC name is N-[3-(azepan-1-yl)propyl]-5-methyl-4-oxothieno[3,2-c]quinoline-2-carboxamide.

Molecular Properties

Compound NameN-[3-(azepan-1-yl)propyl]-5-methyl-4-oxothieno[3,2-c]quinoline-2-carboxamide
PubChem CID20857481
Molecular FormulaC22H27N3O2S
Molecular Weight397.54 g/mol
Exact Mass397.18
IUPAC NameN-[3-(azepan-1-yl)propyl]-5-methyl-4-oxothieno[3,2-c]quinoline-2-carboxamide
SMILESCn1c(=O)c2cc(C(=O)NCCCN3CCCCCC3)sc2c2ccccc21
InChIInChI=1S/C22H27N3O2S/c1-24-18-10-5-4-9-16(18)20-17(22(24)27)15-19(28-20)21(26)23-11-8-14-25-12-6-2-3-7-13-25/h4-5,9-10,15H,2-3,6-8,11-14H2,1H3,(H,23,26)
InChIKeyNVFMMXVDSJFVNO-UHFFFAOYSA-N
XLogP3.75
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.54
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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N-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-5-[4-(piperidine-1-carbonyl)phenyl]thiophene-2-carboxamide
CID 71714379
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N-[4-[oxo(1-piperidinyl)methyl]phenyl]-2-thiophenecarboxamide
CID 761867
N-[2-(1-piperidinylcarbonyl)phenyl]-2-thiophenecarboxamide
CID 827614
N-[4-(4-methylpiperidine-1-carbonyl)phenyl]thiophene-2-carboxamide
CID 885311
1-(Thiophene-2-carbonyl)-piperidine-4-carboxylic acid (2-ethyl-phenyl)-amide
CID 1075536
8-methyl-4-oxo-N-(tetrahydrofuran-2-ylmethyl)-4,5-dihydrothieno[3,2-c]quinoline-2-carboxamide
CID 3570020
N-(3-Methylbutyl)-4-oxo-4H,5H-thieno[3,2-C]quinoline-2-carboxamide
CID 5147248
8-methyl-4-oxo-N,N-dipropyl-4,5-dihydrothieno[3,2-c]quinoline-2-carboxamide
CID 6620052
8-Methyl-N-(3-methylbutyl)-4-oxo-4H,5H-thieno[3,2-C]quinoline-2-carboxamide
CID 6622788

Frequently Asked Questions

What is the IUPAC name of N-[3-(azepan-1-yl)propyl]-5-methyl-4-oxothieno[3,2-c]quinoline-2-carboxamide?
The IUPAC name of N-[3-(azepan-1-yl)propyl]-5-methyl-4-oxothieno[3,2-c]quinoline-2-carboxamide (CID 20857481) is N-[3-(azepan-1-yl)propyl]-5-methyl-4-oxothieno[3,2-c]quinoline-2-carboxamide.
What is the SMILES notation for N-[3-(azepan-1-yl)propyl]-5-methyl-4-oxothieno[3,2-c]quinoline-2-carboxamide?
The canonical SMILES for N-[3-(azepan-1-yl)propyl]-5-methyl-4-oxothieno[3,2-c]quinoline-2-carboxamide is Cn1c(=O)c2cc(C(=O)NCCCN3CCCCCC3)sc2c2ccccc21.
What is the InChIKey of N-[3-(azepan-1-yl)propyl]-5-methyl-4-oxothieno[3,2-c]quinoline-2-carboxamide?
The InChIKey is NVFMMXVDSJFVNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O2S/c1-24-18-10-5-4-9-16(18)20-17(22(24)27)15-19(28-20)21(26)23-11-8-14-25-12-6-2-3-7-13-25/h4-5,9-10,15H,2-3,6-8,11-14H2,1H3,(H,23,26).
What are the key properties of N-[3-(azepan-1-yl)propyl]-5-methyl-4-oxothieno[3,2-c]quinoline-2-carboxamide?
N-[3-(azepan-1-yl)propyl]-5-methyl-4-oxothieno[3,2-c]quinoline-2-carboxamide has a molecular weight of 397.54 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(azepan-1-yl)propyl]-5-methyl-4-oxothieno[3,2-c]quinoline-2-carboxamide is sourced from PubChem (CID 20857481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).