8-(3-acetamido-2-oxopropyl)-N-(2-chlorophenyl)-N-methyl-4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carboxamide

C25H23ClN2O4S — CID 58284017

IUPAC8-(3-acetamido-2-oxopropyl)-N-(2-chlorophenyl)-N-methyl-4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carboxamide
SMILESCC(=O)NCC(=O)Cc1ccc2c(c1)OCCc1cc(C(=O)N(C)c3ccccc3Cl)sc1-2
InChIInChI=1S/C25H23ClN2O4S/c1-15(29)27-14-18(30)11-16-7-8-19-22(12-16)32-10-9-17-13-23(33-24(17)19)25(31)28(2)21-6-4-3-5-20(21)26/h3-8,12-13H,9-11,14H2,1-2H3,(H,27,29)
InChIKeyCAAPAXQKGKXIBV-UHFFFAOYSA-N
MW482.99 g/mol
LogP4.53
Rot. Bonds6

About 8-(3-acetamido-2-oxopropyl)-N-(2-chlorophenyl)-N-methyl-4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carboxamide

8-(3-acetamido-2-oxopropyl)-N-(2-chlorophenyl)-N-methyl-4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carboxamide (PubChem CID 58284017) has the molecular formula C25H23ClN2O4S and a molecular weight of 482.99 g/mol. Its IUPAC name is 8-(3-acetamido-2-oxopropyl)-N-(2-chlorophenyl)-N-methyl-4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carboxamide.

Molecular Properties

Compound Name8-(3-acetamido-2-oxopropyl)-N-(2-chlorophenyl)-N-methyl-4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carboxamide
PubChem CID58284017
Molecular FormulaC25H23ClN2O4S
Molecular Weight482.99 g/mol
Exact Mass482.11
IUPAC Name8-(3-acetamido-2-oxopropyl)-N-(2-chlorophenyl)-N-methyl-4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carboxamide
SMILESCC(=O)NCC(=O)Cc1ccc2c(c1)OCCc1cc(C(=O)N(C)c3ccccc3Cl)sc1-2
InChIInChI=1S/C25H23ClN2O4S/c1-15(29)27-14-18(30)11-16-7-8-19-22(12-16)32-10-9-17-13-23(33-24(17)19)25(31)28(2)21-6-4-3-5-20(21)26/h3-8,12-13H,9-11,14H2,1-2H3,(H,27,29)
InChIKeyCAAPAXQKGKXIBV-UHFFFAOYSA-N
XLogP4.53
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.99
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

8-(bromomethyl)-N-(2-chlorophenyl)-N-methyl-4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carboxamide
CID 56834152
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-bromo-N-[2-chloro-5-[(4S)-4-hydroxypentanoyl]phenyl]-N-methyl-4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carboxamide
CID 58204245
N-[2-chloro-4-(methylcarbamoyl)phenyl]-N,9-dimethyl-4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carboxamide
CID 70961587
N-cyclohexyl-N-methyl-4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carboxamide
CID 71717423
N-(1-methoxypropan-2-yl)-4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carboxamide
CID 66869372
2-chloro-N-[2-[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]ethyl]benzamide
CID 55659427
2-(2-chlorophenyl)-N-[1-(2,3-dihydro-1-benzofuran-5-yl)propan-2-yl]acetamide
CID 91813491
N-(4-bromophenyl)-N-methyl-4H-thieno[3,2-c]chromene-2-carboxamide
CID 20877904
N-[(2-chlorophenyl)methyl]-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 112790260

Frequently Asked Questions

What is the IUPAC name of 8-(3-acetamido-2-oxopropyl)-N-(2-chlorophenyl)-N-methyl-4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carboxamide?
The IUPAC name of 8-(3-acetamido-2-oxopropyl)-N-(2-chlorophenyl)-N-methyl-4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carboxamide (CID 58284017) is 8-(3-acetamido-2-oxopropyl)-N-(2-chlorophenyl)-N-methyl-4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carboxamide.
What is the SMILES notation for 8-(3-acetamido-2-oxopropyl)-N-(2-chlorophenyl)-N-methyl-4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carboxamide?
The canonical SMILES for 8-(3-acetamido-2-oxopropyl)-N-(2-chlorophenyl)-N-methyl-4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carboxamide is CC(=O)NCC(=O)Cc1ccc2c(c1)OCCc1cc(C(=O)N(C)c3ccccc3Cl)sc1-2.
What is the InChIKey of 8-(3-acetamido-2-oxopropyl)-N-(2-chlorophenyl)-N-methyl-4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carboxamide?
The InChIKey is CAAPAXQKGKXIBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN2O4S/c1-15(29)27-14-18(30)11-16-7-8-19-22(12-16)32-10-9-17-13-23(33-24(17)19)25(31)28(2)21-6-4-3-5-20(21)26/h3-8,12-13H,9-11,14H2,1-2H3,(H,27,29).
What are the key properties of 8-(3-acetamido-2-oxopropyl)-N-(2-chlorophenyl)-N-methyl-4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carboxamide?
8-(3-acetamido-2-oxopropyl)-N-(2-chlorophenyl)-N-methyl-4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carboxamide has a molecular weight of 482.99 g/mol, XLogP of 4.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-acetamido-2-oxopropyl)-N-(2-chlorophenyl)-N-methyl-4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carboxamide is sourced from PubChem (CID 58284017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).