N-[4-(2-chloro-5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]-4-methylbenzamide

C23H21ClN2O2S — CID 142627630

IUPACN-[4-(2-chloro-5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2ccc(C(=O)N3CCCCc4sc(Cl)cc43)cc2)cc1
InChIInChI=1S/C23H21ClN2O2S/c1-15-5-7-16(8-6-15)22(27)25-18-11-9-17(10-12-18)23(28)26-13-3-2-4-20-19(26)14-21(24)29-20/h5-12,14H,2-4,13H2,1H3,(H,25,27)
InChIKeyPTGKZOLMZNGMSB-UHFFFAOYSA-N
MW424.95 g/mol
LogP5.95
Rot. Bonds3

About N-[4-(2-chloro-5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]-4-methylbenzamide

N-[4-(2-chloro-5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]-4-methylbenzamide (PubChem CID 142627630) has the molecular formula C23H21ClN2O2S and a molecular weight of 424.95 g/mol. Its IUPAC name is N-[4-(2-chloro-5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[4-(2-chloro-5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]-4-methylbenzamide
PubChem CID142627630
Molecular FormulaC23H21ClN2O2S
Molecular Weight424.95 g/mol
Exact Mass424.10
IUPAC NameN-[4-(2-chloro-5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2ccc(C(=O)N3CCCCc4sc(Cl)cc43)cc2)cc1
InChIInChI=1S/C23H21ClN2O2S/c1-15-5-7-16(8-6-15)22(27)25-18-11-9-17(10-12-18)23(28)26-13-3-2-4-20-19(26)14-21(24)29-20/h5-12,14H,2-4,13H2,1H3,(H,25,27)
InChIKeyPTGKZOLMZNGMSB-UHFFFAOYSA-N
XLogP5.95
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.95
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[4-(2-chloro-5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]-4-methylbenzamide with MolForge

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Related Compounds

N-[4-(2-chloro-5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)-3-methylphenyl]thiophene-2-carboxamide
CID 142627636
4-hydroxy-N-[4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]benzamide
CID 139709992
4-phenyl-N-[4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]benzamide
CID 139710002
4-benzoyl-N-(4-chlorophenyl)-5,6-dihydrothieno[3,2-b]pyrrole-2-carboxamide
CID 97442321
1-N-(4-methylphenyl)-4-N-(4-pyrrolidin-1-ylphenyl)benzene-1,4-dicarboxamide
CID 109049443
2-(4-methylanilino)-N-[4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]acetamide
CID 19608007
4-methyl-N-[1-(pyridine-3-carbonyl)-3,4-dihydro-2H-quinolin-6-yl]benzamide
CID 112505958
N-(4-acetamidophenyl)-4-(2,3-dihydroindole-1-carbonyl)benzamide
CID 109049557
3-hydroxy-N-[4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]benzamide
CID 19607809
N-(4-methylphenyl)-4-(4-methylpiperazine-1-carbonyl)benzamide
CID 109046134
1-N,4-N-bis[4-(pyrrolidine-1-carbonyl)phenyl]benzene-1,4-dicarboxamide
CID 17196721
N-[1-(furan-2-carbonyl)-3,4-dihydro-2H-quinolin-7-yl]-4-methylbenzamide
CID 7517345

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-chloro-5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]-4-methylbenzamide?
The IUPAC name of N-[4-(2-chloro-5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]-4-methylbenzamide (CID 142627630) is N-[4-(2-chloro-5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]-4-methylbenzamide.
What is the SMILES notation for N-[4-(2-chloro-5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]-4-methylbenzamide?
The canonical SMILES for N-[4-(2-chloro-5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]-4-methylbenzamide is Cc1ccc(C(=O)Nc2ccc(C(=O)N3CCCCc4sc(Cl)cc43)cc2)cc1.
What is the InChIKey of N-[4-(2-chloro-5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]-4-methylbenzamide?
The InChIKey is PTGKZOLMZNGMSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN2O2S/c1-15-5-7-16(8-6-15)22(27)25-18-11-9-17(10-12-18)23(28)26-13-3-2-4-20-19(26)14-21(24)29-20/h5-12,14H,2-4,13H2,1H3,(H,25,27).
What are the key properties of N-[4-(2-chloro-5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]-4-methylbenzamide?
N-[4-(2-chloro-5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]-4-methylbenzamide has a molecular weight of 424.95 g/mol, XLogP of 5.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-chloro-5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]-4-methylbenzamide is sourced from PubChem (CID 142627630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).