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

C29H30ClN3O5S — CID 58284039

IUPAC2-N-[2-chloro-4-(dimethylcarbamoyl)phenyl]-2-N-methyl-8-N-(4-oxopentyl)-4,5-dihydrothieno[3,2-d][1]benzoxepine-2,8-dicarboxamide
SMILESCC(=O)CCCNC(=O)c1ccc2c(c1)OCCc1cc(C(=O)N(C)c3ccc(C(=O)N(C)C)cc3Cl)sc1-2
InChIInChI=1S/C29H30ClN3O5S/c1-17(34)6-5-12-31-27(35)19-7-9-21-24(15-19)38-13-11-18-16-25(39-26(18)21)29(37)33(4)23-10-8-20(14-22(23)30)28(36)32(2)3/h7-10,14-16H,5-6,11-13H2,1-4H3,(H,31,35)
InChIKeyVNQJOEHXEHWZMW-UHFFFAOYSA-N
MW568.10 g/mol
LogP5.08
Rot. Bonds8

About 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

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 (PubChem CID 58284039) has the molecular formula C29H30ClN3O5S and a molecular weight of 568.10 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-N-[2-chloro-4-(dimethylcarbamoyl)phenyl]-2-N-methyl-8-N-(4-oxopentyl)-4,5-dihydrothieno[3,2-d][1]benzoxepine-2,8-dicarboxamide
PubChem CID58284039
Molecular FormulaC29H30ClN3O5S
Molecular Weight568.10 g/mol
Exact Mass567.16
IUPAC Name2-N-[2-chloro-4-(dimethylcarbamoyl)phenyl]-2-N-methyl-8-N-(4-oxopentyl)-4,5-dihydrothieno[3,2-d][1]benzoxepine-2,8-dicarboxamide
SMILESCC(=O)CCCNC(=O)c1ccc2c(c1)OCCc1cc(C(=O)N(C)c3ccc(C(=O)N(C)C)cc3Cl)sc1-2
InChIInChI=1S/C29H30ClN3O5S/c1-17(34)6-5-12-31-27(35)19-7-9-21-24(15-19)38-13-11-18-16-25(39-26(18)21)29(37)33(4)23-10-8-20(14-22(23)30)28(36)32(2)3/h7-10,14-16H,5-6,11-13H2,1-4H3,(H,31,35)
InChIKeyVNQJOEHXEHWZMW-UHFFFAOYSA-N
XLogP5.08
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.10
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 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
8-bromo-N-[2-chloro-5-(2-hydroxyethylcarbamoyl)phenyl]-N-methyl-4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carboxamide
CID 67050562
N-[2-chloro-4-(methylcarbamoyl)phenyl]-N,9-dimethyl-4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carboxamide
CID 70961587
8-(bromomethyl)-N-(2-chlorophenyl)-N-methyl-4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carboxamide
CID 56834152
8-(3-acetamido-2-oxopropyl)-N-(2-chlorophenyl)-N-methyl-4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carboxamide
CID 58284017
methyl 3-chloro-4-[(8-cyano-5,6-dihydro-4H-thieno[3,2-d][1]benzazepine-2-carbonyl)-methylamino]benzoate
CID 58284012
methyl 2-[(2,4-dichlorophenyl)-methylcarbamoyl]-4,5-dihydrothieno[2,3-d][1]benzoxepine-9-carboxylate
CID 66868562
N-cyclohexyl-N-methyl-4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carboxamide
CID 71717423
N-[3-(cyclopropylamino)propyl]-2,3-dihydro-1-benzofuran-5-carboxamide
CID 62201269
3-chloro-N-(4-oxopentyl)-4-propan-2-yloxybenzamide
CID 143134875
N-(6-iodohexyl)-2,3-dihydro-1-benzofuran-5-carboxamide
CID 107848625
N-(1-methoxypropan-2-yl)-4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carboxamide
CID 66869372

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)CCCNC(=O)c1ccc2c(c1)OCCc1cc(C(=O)N(C)c3ccc(C(=O)N(C)C)cc3Cl)sc1-2.
What is the InChIKey of 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?
The InChIKey is VNQJOEHXEHWZMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClN3O5S/c1-17(34)6-5-12-31-27(35)19-7-9-21-24(15-19)38-13-11-18-16-25(39-26(18)21)29(37)33(4)23-10-8-20(14-22(23)30)28(36)32(2)3/h7-10,14-16H,5-6,11-13H2,1-4H3,(H,31,35).
What are the key properties of 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?
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 has a molecular weight of 568.10 g/mol, XLogP of 5.08, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58284039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).