N-[3-chloro-4-(4,10-dihydrothieno[2,3-c][1]benzazepine-5-carbonyl)phenyl]-5-fluoro-2-methylbenzamide

C27H20ClFN2O2S — CID 10390899

IUPACN-[3-chloro-4-(4,10-dihydrothieno[2,3-c][1]benzazepine-5-carbonyl)phenyl]-5-fluoro-2-methylbenzamide
SMILESCc1ccc(F)cc1C(=O)Nc1ccc(C(=O)N2Cc3sccc3Cc3ccccc32)c(Cl)c1
InChIInChI=1S/C27H20ClFN2O2S/c1-16-6-7-19(29)13-22(16)26(32)30-20-8-9-21(23(28)14-20)27(33)31-15-25-18(10-11-34-25)12-17-4-2-3-5-24(17)31/h2-11,13-14H,12,15H2,1H3,(H,30,32)
InChIKeyDTCHANYPJMGQDJ-UHFFFAOYSA-N
MW490.99 g/mol
LogP6.85
Rot. Bonds3

About N-[3-chloro-4-(4,10-dihydrothieno[2,3-c][1]benzazepine-5-carbonyl)phenyl]-5-fluoro-2-methylbenzamide

N-[3-chloro-4-(4,10-dihydrothieno[2,3-c][1]benzazepine-5-carbonyl)phenyl]-5-fluoro-2-methylbenzamide (PubChem CID 10390899) has the molecular formula C27H20ClFN2O2S and a molecular weight of 490.99 g/mol. Its IUPAC name is N-[3-chloro-4-(4,10-dihydrothieno[2,3-c][1]benzazepine-5-carbonyl)phenyl]-5-fluoro-2-methylbenzamide.

Molecular Properties

Compound NameN-[3-chloro-4-(4,10-dihydrothieno[2,3-c][1]benzazepine-5-carbonyl)phenyl]-5-fluoro-2-methylbenzamide
PubChem CID10390899
Molecular FormulaC27H20ClFN2O2S
Molecular Weight490.99 g/mol
Exact Mass490.09
IUPAC NameN-[3-chloro-4-(4,10-dihydrothieno[2,3-c][1]benzazepine-5-carbonyl)phenyl]-5-fluoro-2-methylbenzamide
SMILESCc1ccc(F)cc1C(=O)Nc1ccc(C(=O)N2Cc3sccc3Cc3ccccc32)c(Cl)c1
InChIInChI=1S/C27H20ClFN2O2S/c1-16-6-7-19(29)13-22(16)26(32)30-20-8-9-21(23(28)14-20)27(33)31-15-25-18(10-11-34-25)12-17-4-2-3-5-24(17)31/h2-11,13-14H,12,15H2,1H3,(H,30,32)
InChIKeyDTCHANYPJMGQDJ-UHFFFAOYSA-N
XLogP6.85
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.99
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(4,10-dihydrothieno[2,3-c][1]benzazepine-5-carbonyl)phenyl]-5-fluoro-2-methylbenzamide?
The IUPAC name of N-[3-chloro-4-(4,10-dihydrothieno[2,3-c][1]benzazepine-5-carbonyl)phenyl]-5-fluoro-2-methylbenzamide (CID 10390899) is N-[3-chloro-4-(4,10-dihydrothieno[2,3-c][1]benzazepine-5-carbonyl)phenyl]-5-fluoro-2-methylbenzamide.
What is the SMILES notation for N-[3-chloro-4-(4,10-dihydrothieno[2,3-c][1]benzazepine-5-carbonyl)phenyl]-5-fluoro-2-methylbenzamide?
The canonical SMILES for N-[3-chloro-4-(4,10-dihydrothieno[2,3-c][1]benzazepine-5-carbonyl)phenyl]-5-fluoro-2-methylbenzamide is Cc1ccc(F)cc1C(=O)Nc1ccc(C(=O)N2Cc3sccc3Cc3ccccc32)c(Cl)c1.
What is the InChIKey of N-[3-chloro-4-(4,10-dihydrothieno[2,3-c][1]benzazepine-5-carbonyl)phenyl]-5-fluoro-2-methylbenzamide?
The InChIKey is DTCHANYPJMGQDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20ClFN2O2S/c1-16-6-7-19(29)13-22(16)26(32)30-20-8-9-21(23(28)14-20)27(33)31-15-25-18(10-11-34-25)12-17-4-2-3-5-24(17)31/h2-11,13-14H,12,15H2,1H3,(H,30,32).
What are the key properties of N-[3-chloro-4-(4,10-dihydrothieno[2,3-c][1]benzazepine-5-carbonyl)phenyl]-5-fluoro-2-methylbenzamide?
N-[3-chloro-4-(4,10-dihydrothieno[2,3-c][1]benzazepine-5-carbonyl)phenyl]-5-fluoro-2-methylbenzamide has a molecular weight of 490.99 g/mol, XLogP of 6.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-(4,10-dihydrothieno[2,3-c][1]benzazepine-5-carbonyl)phenyl]-5-fluoro-2-methylbenzamide is sourced from PubChem (CID 10390899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).