N-methyl-N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]-3-(2-oxo-1,5-dihydropyrido[2,3-e][1,4]oxazepin-7-yl)prop-2-enamide

C23H23N3O3S — CID 68909511

IUPACN-methyl-N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]-3-(2-oxo-1,5-dihydropyrido[2,3-e][1,4]oxazepin-7-yl)prop-2-enamide
SMILESCc1c(C(C)N(C)C(=O)C=Cc2cnc3c(c2)COCC(=O)N3)sc2ccccc12
InChIInChI=1S/C23H23N3O3S/c1-14-18-6-4-5-7-19(18)30-22(14)15(2)26(3)21(28)9-8-16-10-17-12-29-13-20(27)25-23(17)24-11-16/h4-11,15H,12-13H2,1-3H3,(H,24,25,27)
InChIKeyWNKNMPHXPBHXMI-UHFFFAOYSA-N
MW421.52 g/mol
LogP4.31
Rot. Bonds4

About N-methyl-N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]-3-(2-oxo-1,5-dihydropyrido[2,3-e][1,4]oxazepin-7-yl)prop-2-enamide

N-methyl-N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]-3-(2-oxo-1,5-dihydropyrido[2,3-e][1,4]oxazepin-7-yl)prop-2-enamide (PubChem CID 68909511) has the molecular formula C23H23N3O3S and a molecular weight of 421.52 g/mol. Its IUPAC name is N-methyl-N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]-3-(2-oxo-1,5-dihydropyrido[2,3-e][1,4]oxazepin-7-yl)prop-2-enamide.

Molecular Properties

Compound NameN-methyl-N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]-3-(2-oxo-1,5-dihydropyrido[2,3-e][1,4]oxazepin-7-yl)prop-2-enamide
PubChem CID68909511
Molecular FormulaC23H23N3O3S
Molecular Weight421.52 g/mol
Exact Mass421.15
IUPAC NameN-methyl-N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]-3-(2-oxo-1,5-dihydropyrido[2,3-e][1,4]oxazepin-7-yl)prop-2-enamide
SMILESCc1c(C(C)N(C)C(=O)C=Cc2cnc3c(c2)COCC(=O)N3)sc2ccccc12
InChIInChI=1S/C23H23N3O3S/c1-14-18-6-4-5-7-19(18)30-22(14)15(2)26(3)21(28)9-8-16-10-17-12-29-13-20(27)25-23(17)24-11-16/h4-11,15H,12-13H2,1-3H3,(H,24,25,27)
InChIKeyWNKNMPHXPBHXMI-UHFFFAOYSA-N
XLogP4.31
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-methyl-N-[(3-methyl-1H-indol-2-yl)methyl]-3-(2-oxo-1,5-dihydropyrido[2,3-e][1,4]oxazepin-7-yl)prop-2-enamide
CID 68913817
N-methyl-N-[2-(3-methyl-1-benzothiophen-2-yl)ethyl]-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enamide
CID 69183931
(E)-N-methyl-N-[(3-methyl-1-benzothiophen-2-yl)methyl]-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide;hydrochloride
CID 10366829
(E)-N-methyl-N-[(1-methylindol-2-yl)methyl]-3-(2-oxo-1,5-dihydropyrido[2,3-e][1,4]oxazepin-7-yl)prop-2-enamide;hydrochloride
CID 23658178
3-(3,3-dimethyl-2-oxo-4,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)-N-methyl-N-[(3-methyl-1-benzothiophen-2-yl)methyl]prop-2-enamide
CID 66966920
(E)-N-methyl-N-[(3-methyl-1-benzothiophen-2-yl)methyl]-3-(1'-methyl-7-oxospiro[5,8-dihydro-1,8-naphthyridine-6,4'-piperidine]-3-yl)prop-2-enamide
CID 23658252
3-(7-amino-8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl)-N-methyl-N-[(3-methyl-1-benzothiophen-2-yl)methyl]prop-2-enamide
CID 165369556
3-[3-(2,2-dimethoxyethyl)-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-6-yl]-N-methyl-N-[(3-methyl-1-benzothiophen-2-yl)methyl]prop-2-enamide
CID 66966476
(E)-N-methyl-N-[(3-methyl-1-benzothiophen-2-yl)methyl]-3-(1'-methyl-7-oxospiro[5,8-dihydro-1,8-naphthyridine-6,4'-piperidine]-3-yl)prop-2-enamide;hydrochloride
CID 162335209
N-methyl-N-[(3-methyl-1-benzothiophen-2-yl)methyl]-3-[3-(2-morpholin-4-ylethyl)-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-6-yl]prop-2-enamide;hydrochloride
CID 66966917
[6-[(E)-3-[methyl-[(3-methyl-1-benzothiophen-2-yl)methyl]amino]-3-oxoprop-1-enyl]-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-3-yl] acetate
CID 150196393
(E)-N-methyl-N-[1-(4-methyl-1H-indol-3-yl)ethyl]-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enamide
CID 22139139

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]-3-(2-oxo-1,5-dihydropyrido[2,3-e][1,4]oxazepin-7-yl)prop-2-enamide?
The IUPAC name of N-methyl-N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]-3-(2-oxo-1,5-dihydropyrido[2,3-e][1,4]oxazepin-7-yl)prop-2-enamide (CID 68909511) is N-methyl-N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]-3-(2-oxo-1,5-dihydropyrido[2,3-e][1,4]oxazepin-7-yl)prop-2-enamide.
What is the SMILES notation for N-methyl-N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]-3-(2-oxo-1,5-dihydropyrido[2,3-e][1,4]oxazepin-7-yl)prop-2-enamide?
The canonical SMILES for N-methyl-N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]-3-(2-oxo-1,5-dihydropyrido[2,3-e][1,4]oxazepin-7-yl)prop-2-enamide is Cc1c(C(C)N(C)C(=O)C=Cc2cnc3c(c2)COCC(=O)N3)sc2ccccc12.
What is the InChIKey of N-methyl-N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]-3-(2-oxo-1,5-dihydropyrido[2,3-e][1,4]oxazepin-7-yl)prop-2-enamide?
The InChIKey is WNKNMPHXPBHXMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O3S/c1-14-18-6-4-5-7-19(18)30-22(14)15(2)26(3)21(28)9-8-16-10-17-12-29-13-20(27)25-23(17)24-11-16/h4-11,15H,12-13H2,1-3H3,(H,24,25,27).
What are the key properties of N-methyl-N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]-3-(2-oxo-1,5-dihydropyrido[2,3-e][1,4]oxazepin-7-yl)prop-2-enamide?
N-methyl-N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]-3-(2-oxo-1,5-dihydropyrido[2,3-e][1,4]oxazepin-7-yl)prop-2-enamide has a molecular weight of 421.52 g/mol, XLogP of 4.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]-3-(2-oxo-1,5-dihydropyrido[2,3-e][1,4]oxazepin-7-yl)prop-2-enamide is sourced from PubChem (CID 68909511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).