N-[4-(2-chloro-5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)-3-methylphenyl]thiophene-2-carboxamide

C21H19ClN2O2S2 — CID 142627636

IUPACN-[4-(2-chloro-5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)-3-methylphenyl]thiophene-2-carboxamide
SMILESCc1cc(NC(=O)c2cccs2)ccc1C(=O)N1CCCCc2sc(Cl)cc21
InChIInChI=1S/C21H19ClN2O2S2/c1-13-11-14(23-20(25)18-6-4-10-27-18)7-8-15(13)21(26)24-9-3-2-5-17-16(24)12-19(22)28-17/h4,6-8,10-12H,2-3,5,9H2,1H3,(H,23,25)
InChIKeyXAPBVGWUWLMZGR-UHFFFAOYSA-N
MW430.98 g/mol
LogP6.01
Rot. Bonds3

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

N-[4-(2-chloro-5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)-3-methylphenyl]thiophene-2-carboxamide (PubChem CID 142627636) has the molecular formula C21H19ClN2O2S2 and a molecular weight of 430.98 g/mol. Its IUPAC name is N-[4-(2-chloro-5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)-3-methylphenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-(2-chloro-5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)-3-methylphenyl]thiophene-2-carboxamide
PubChem CID142627636
Molecular FormulaC21H19ClN2O2S2
Molecular Weight430.98 g/mol
Exact Mass430.06
IUPAC NameN-[4-(2-chloro-5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)-3-methylphenyl]thiophene-2-carboxamide
SMILESCc1cc(NC(=O)c2cccs2)ccc1C(=O)N1CCCCc2sc(Cl)cc21
InChIInChI=1S/C21H19ClN2O2S2/c1-13-11-14(23-20(25)18-6-4-10-27-18)7-8-15(13)21(26)24-9-3-2-5-17-16(24)12-19(22)28-17/h4,6-8,10-12H,2-3,5,9H2,1H3,(H,23,25)
InChIKeyXAPBVGWUWLMZGR-UHFFFAOYSA-N
XLogP6.01
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.98
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

N-[4-(2-chloro-5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]-4-methylbenzamide
CID 142627630
3,4-dimethyl-N-[1-(thiophene-2-carbonyl)-3,4-dihydro-2H-quinolin-7-yl]benzamide
CID 7517401
N-(1-benzoyl-3,4-dihydro-2H-quinolin-7-yl)thiophene-2-carboxamide
CID 27557595
3,5-dichloro-N-[3-chloro-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]benzamide
CID 57030756
N-(4-bromo-3-methylphenyl)thiophene-2-carboxamide
CID 743467
N-[4-(piperidine-1-carbonyl)phenyl]thiophene-2-carboxamide
CID 761867
N-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-methylphenyl]thiophene-2-carboxamide
CID 71683874
N-[2-chloro-5-[[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]phenyl]thiophene-2-carboxamide
CID 134016335
2,5-dichloro-N-[1-(thiophene-2-carbonyl)-3,4-dihydro-2H-quinolin-7-yl]benzamide
CID 16835031
N-[3-(thiophene-2-carbonylamino)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 31520701
5-bromo-2-chloro-N-[1-(thiophene-2-carbonyl)-3,4-dihydro-2H-quinolin-7-yl]benzamide
CID 16835024
N-[4-methyl-3-(thiophene-2-carbonylamino)phenyl]thiophene-2-carboxamide
CID 838783

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-chloro-5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)-3-methylphenyl]thiophene-2-carboxamide?
The IUPAC name of N-[4-(2-chloro-5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)-3-methylphenyl]thiophene-2-carboxamide (CID 142627636) is N-[4-(2-chloro-5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)-3-methylphenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[4-(2-chloro-5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)-3-methylphenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[4-(2-chloro-5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)-3-methylphenyl]thiophene-2-carboxamide is Cc1cc(NC(=O)c2cccs2)ccc1C(=O)N1CCCCc2sc(Cl)cc21.
What is the InChIKey of N-[4-(2-chloro-5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)-3-methylphenyl]thiophene-2-carboxamide?
The InChIKey is XAPBVGWUWLMZGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O2S2/c1-13-11-14(23-20(25)18-6-4-10-27-18)7-8-15(13)21(26)24-9-3-2-5-17-16(24)12-19(22)28-17/h4,6-8,10-12H,2-3,5,9H2,1H3,(H,23,25).
What are the key properties of N-[4-(2-chloro-5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)-3-methylphenyl]thiophene-2-carboxamide?
N-[4-(2-chloro-5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)-3-methylphenyl]thiophene-2-carboxamide has a molecular weight of 430.98 g/mol, XLogP of 6.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 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)-3-methylphenyl]thiophene-2-carboxamide is sourced from PubChem (CID 142627636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).