N-[2-chloro-4-(methylcarbamoyl)phenyl]-N,9-dimethyl-4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carboxamide

C23H21ClN2O3S — CID 70961587

IUPACN-[2-chloro-4-(methylcarbamoyl)phenyl]-N,9-dimethyl-4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carboxamide
SMILESCNC(=O)c1ccc(N(C)C(=O)c2cc3c(s2)-c2cc(C)ccc2OCC3)c(Cl)c1
InChIInChI=1S/C23H21ClN2O3S/c1-13-4-7-19-16(10-13)21-14(8-9-29-19)12-20(30-21)23(28)26(3)18-6-5-15(11-17(18)24)22(27)25-2/h4-7,10-12H,8-9H2,1-3H3,(H,25,27)
InChIKeyDJKKWEUFPDQDAR-UHFFFAOYSA-N
MW440.95 g/mol
LogP4.95
Rot. Bonds3

About N-[2-chloro-4-(methylcarbamoyl)phenyl]-N,9-dimethyl-4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carboxamide

N-[2-chloro-4-(methylcarbamoyl)phenyl]-N,9-dimethyl-4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carboxamide (PubChem CID 70961587) has the molecular formula C23H21ClN2O3S and a molecular weight of 440.95 g/mol. Its IUPAC name is N-[2-chloro-4-(methylcarbamoyl)phenyl]-N,9-dimethyl-4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carboxamide.

Molecular Properties

Compound NameN-[2-chloro-4-(methylcarbamoyl)phenyl]-N,9-dimethyl-4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carboxamide
PubChem CID70961587
Molecular FormulaC23H21ClN2O3S
Molecular Weight440.95 g/mol
Exact Mass440.10
IUPAC NameN-[2-chloro-4-(methylcarbamoyl)phenyl]-N,9-dimethyl-4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carboxamide
SMILESCNC(=O)c1ccc(N(C)C(=O)c2cc3c(s2)-c2cc(C)ccc2OCC3)c(Cl)c1
InChIInChI=1S/C23H21ClN2O3S/c1-13-4-7-19-16(10-13)21-14(8-9-29-19)12-20(30-21)23(28)26(3)18-6-5-15(11-17(18)24)22(27)25-2/h4-7,10-12H,8-9H2,1-3H3,(H,25,27)
InChIKeyDJKKWEUFPDQDAR-UHFFFAOYSA-N
XLogP4.95
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.95
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[2-chloro-4-(methylcarbamoyl)phenyl]-N,9-dimethyl-4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carboxamide with MolForge

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Related Compounds

2-N-[2-chloro-4-(methylcarbamoyl)phenyl]-2-N,8-N-dimethyl-4,5-dihydrothieno[3,2-d][1]benzoxepine-2,8-dicarboxamide
CID 56683543
2-N-[2-chloro-4-(dimethylcarbamoyl)phenyl]-2-N-methyl-8-N-(4-oxopentyl)-4,5-dihydrothieno[3,2-d][1]benzoxepine-2,8-dicarboxamide
CID 58284039
8-bromo-N-[2-chloro-5-(2-hydroxyethylcarbamoyl)phenyl]-N-methyl-4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carboxamide
CID 67050562
8-(bromomethyl)-N-(2-chlorophenyl)-N-methyl-4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carboxamide
CID 56834152
methyl 2-[(2,4-dichlorophenyl)-methylcarbamoyl]-4,5-dihydrothieno[2,3-d][1]benzoxepine-9-carboxylate
CID 66868562
8-(3-acetamido-2-oxopropyl)-N-(2-chlorophenyl)-N-methyl-4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carboxamide
CID 58284017
N,6,8-trimethyl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
CID 143267957
methyl 9-methyl-6,7-dihydrobenzo[d][1]benzoxepine-2-carboxylate
CID 118654720
2-[N-(aminomethylidene)-N'-propan-2-ylcarbamimidoyl]-4,5-dihydrothieno[3,2-d][1]benzoxepine-9-carboxamide
CID 143872996
N-(1-methoxypropan-2-yl)-4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carboxamide
CID 66869372
7-chloro-N-(5-chloro-2-methylphenyl)-N-methyl-4H-thieno[3,2-c]thiochromene-2-carboxamide
CID 23602831
N-methyl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
CID 1490444

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-4-(methylcarbamoyl)phenyl]-N,9-dimethyl-4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carboxamide?
The IUPAC name of N-[2-chloro-4-(methylcarbamoyl)phenyl]-N,9-dimethyl-4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carboxamide (CID 70961587) is N-[2-chloro-4-(methylcarbamoyl)phenyl]-N,9-dimethyl-4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carboxamide.
What is the SMILES notation for N-[2-chloro-4-(methylcarbamoyl)phenyl]-N,9-dimethyl-4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carboxamide?
The canonical SMILES for N-[2-chloro-4-(methylcarbamoyl)phenyl]-N,9-dimethyl-4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carboxamide is CNC(=O)c1ccc(N(C)C(=O)c2cc3c(s2)-c2cc(C)ccc2OCC3)c(Cl)c1.
What is the InChIKey of N-[2-chloro-4-(methylcarbamoyl)phenyl]-N,9-dimethyl-4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carboxamide?
The InChIKey is DJKKWEUFPDQDAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN2O3S/c1-13-4-7-19-16(10-13)21-14(8-9-29-19)12-20(30-21)23(28)26(3)18-6-5-15(11-17(18)24)22(27)25-2/h4-7,10-12H,8-9H2,1-3H3,(H,25,27).
What are the key properties of N-[2-chloro-4-(methylcarbamoyl)phenyl]-N,9-dimethyl-4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carboxamide?
N-[2-chloro-4-(methylcarbamoyl)phenyl]-N,9-dimethyl-4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carboxamide has a molecular weight of 440.95 g/mol, XLogP of 4.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-4-(methylcarbamoyl)phenyl]-N,9-dimethyl-4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carboxamide is sourced from PubChem (CID 70961587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).