N-[(4-methoxyphenyl)methyl]-6-oxo-5H-benzo[b][1]benzothiepine-3-carboxamide

C23H19NO3S — CID 147568072

IUPACN-[(4-methoxyphenyl)methyl]-6-oxo-5H-benzo[b][1]benzothiepine-3-carboxamide
SMILESCOc1ccc(CNC(=O)c2ccc3c(c2)CC(=O)c2ccccc2S3)cc1
InChIInChI=1S/C23H19NO3S/c1-27-18-9-6-15(7-10-18)14-24-23(26)16-8-11-21-17(12-16)13-20(25)19-4-2-3-5-22(19)28-21/h2-12H,13-14H2,1H3,(H,24,26)
InChIKeyFTYUTIAMKKVGRX-UHFFFAOYSA-N
MW389.48 g/mol
LogP4.52
Rot. Bonds4

About N-[(4-methoxyphenyl)methyl]-6-oxo-5H-benzo[b][1]benzothiepine-3-carboxamide

N-[(4-methoxyphenyl)methyl]-6-oxo-5H-benzo[b][1]benzothiepine-3-carboxamide (PubChem CID 147568072) has the molecular formula C23H19NO3S and a molecular weight of 389.48 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-6-oxo-5H-benzo[b][1]benzothiepine-3-carboxamide.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methyl]-6-oxo-5H-benzo[b][1]benzothiepine-3-carboxamide
PubChem CID147568072
Molecular FormulaC23H19NO3S
Molecular Weight389.48 g/mol
Exact Mass389.11
IUPAC NameN-[(4-methoxyphenyl)methyl]-6-oxo-5H-benzo[b][1]benzothiepine-3-carboxamide
SMILESCOc1ccc(CNC(=O)c2ccc3c(c2)CC(=O)c2ccccc2S3)cc1
InChIInChI=1S/C23H19NO3S/c1-27-18-9-6-15(7-10-18)14-24-23(26)16-8-11-21-17(12-16)13-20(25)19-4-2-3-5-22(19)28-21/h2-12H,13-14H2,1H3,(H,24,26)
InChIKeyFTYUTIAMKKVGRX-UHFFFAOYSA-N
XLogP4.52
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-methoxyphenyl)methyl]naphthalene-2-carboxamide
CID 883831
ethane;N-[[3-[(4-methoxyphenyl)methyl]phenyl]methyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 145277824
5-[(4-ethoxyphenyl)methyl]-N-[(4-methoxyphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 20854140
N-[(4-methoxyphenyl)methyl]-2-oxo-1,3-dihydroindole-5-carboxamide
CID 11346996
N-benzyl-5-[(3-methoxyphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 15990744
3,4-dichloro-N-[(4-methoxyphenyl)methyl]benzamide
CID 789214
(2E)-N-benzyl-2-[(4-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 6262415
4-methoxy-N-[[3-[[(4-methoxybenzoyl)amino]methyl]phenyl]methyl]benzamide
CID 4118576
3-N-[(3-methoxyphenyl)methyl]-1-N-[(4-methoxyphenyl)methyl]benzene-1,3-dicarboxamide
CID 10272573
3-(1,3-dioxoisoindol-2-yl)-N-[(4-methoxyphenyl)methyl]benzamide
CID 17171662
2-methoxy-6H-benzo[b][1]benzothiepin-5-one
CID 13154001
3-[1-[(4-methoxyphenyl)methylamino]ethenyl]-5H-benzo[b][1,4]benzothiazepin-6-one
CID 144786147

Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)methyl]-6-oxo-5H-benzo[b][1]benzothiepine-3-carboxamide?
The IUPAC name of N-[(4-methoxyphenyl)methyl]-6-oxo-5H-benzo[b][1]benzothiepine-3-carboxamide (CID 147568072) is N-[(4-methoxyphenyl)methyl]-6-oxo-5H-benzo[b][1]benzothiepine-3-carboxamide.
What is the SMILES notation for N-[(4-methoxyphenyl)methyl]-6-oxo-5H-benzo[b][1]benzothiepine-3-carboxamide?
The canonical SMILES for N-[(4-methoxyphenyl)methyl]-6-oxo-5H-benzo[b][1]benzothiepine-3-carboxamide is COc1ccc(CNC(=O)c2ccc3c(c2)CC(=O)c2ccccc2S3)cc1.
What is the InChIKey of N-[(4-methoxyphenyl)methyl]-6-oxo-5H-benzo[b][1]benzothiepine-3-carboxamide?
The InChIKey is FTYUTIAMKKVGRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19NO3S/c1-27-18-9-6-15(7-10-18)14-24-23(26)16-8-11-21-17(12-16)13-20(25)19-4-2-3-5-22(19)28-21/h2-12H,13-14H2,1H3,(H,24,26).
What are the key properties of N-[(4-methoxyphenyl)methyl]-6-oxo-5H-benzo[b][1]benzothiepine-3-carboxamide?
N-[(4-methoxyphenyl)methyl]-6-oxo-5H-benzo[b][1]benzothiepine-3-carboxamide has a molecular weight of 389.48 g/mol, XLogP of 4.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)methyl]-6-oxo-5H-benzo[b][1]benzothiepine-3-carboxamide is sourced from PubChem (CID 147568072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).