3-chloro-N-[2-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]thiophene-2-carboxamide

C19H23ClN2O3S — CID 45224053

IUPAC3-chloro-N-[2-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]thiophene-2-carboxamide
SMILESCCC1CN(CCNC(=O)c2sccc2Cl)Cc2cc(OC)ccc2O1
InChIInChI=1S/C19H23ClN2O3S/c1-3-14-12-22(8-7-21-19(23)18-16(20)6-9-26-18)11-13-10-15(24-2)4-5-17(13)25-14/h4-6,9-10,14H,3,7-8,11-12H2,1-2H3,(H,21,23)
InChIKeyXGQWMOPTURXWHF-UHFFFAOYSA-N
MW394.92 g/mol
LogP3.81
Rot. Bonds6

About 3-chloro-N-[2-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]thiophene-2-carboxamide

3-chloro-N-[2-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]thiophene-2-carboxamide (PubChem CID 45224053) has the molecular formula C19H23ClN2O3S and a molecular weight of 394.92 g/mol. Its IUPAC name is 3-chloro-N-[2-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[2-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]thiophene-2-carboxamide
PubChem CID45224053
Molecular FormulaC19H23ClN2O3S
Molecular Weight394.92 g/mol
Exact Mass394.11
IUPAC Name3-chloro-N-[2-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]thiophene-2-carboxamide
SMILESCCC1CN(CCNC(=O)c2sccc2Cl)Cc2cc(OC)ccc2O1
InChIInChI=1S/C19H23ClN2O3S/c1-3-14-12-22(8-7-21-19(23)18-16(20)6-9-26-18)11-13-10-15(24-2)4-5-17(13)25-14/h4-6,9-10,14H,3,7-8,11-12H2,1-2H3,(H,21,23)
InChIKeyXGQWMOPTURXWHF-UHFFFAOYSA-N
XLogP3.81
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.92
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-4-methylbenzamide
CID 45182471
N-[2-[(2S)-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-2-methylsulfanylacetamide
CID 42440260
N-[2-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-2-methylsulfanylacetamide
CID 45175094
N-[2-[(2S)-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-1,3-benzodioxole-5-carboxamide
CID 42358908
N-[2-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-1-methyl-3-propan-2-ylpyrazole-5-carboxamide
CID 45166092
(E)-N-[2-[(2R)-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-3-thiophen-2-ylprop-2-enamide
CID 26401267
N-[2-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-4-thiophen-2-ylbutanamide
CID 45172409
N-[2-[(2R)-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-4,5,6,7-tetrahydro-2,1-benzoxazole-3-carboxamide
CID 126441982
3-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanoic acid
CID 118759707
(3S)-N-[2-[(2S)-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
CID 42435350
N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-3-[(2R)-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propanamide
CID 42539000
2-ethyl-7-methoxy-4-[(E)-2-methylbut-2-enyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 45216080

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]thiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[2-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]thiophene-2-carboxamide (CID 45224053) is 3-chloro-N-[2-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]thiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[2-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]thiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[2-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]thiophene-2-carboxamide is CCC1CN(CCNC(=O)c2sccc2Cl)Cc2cc(OC)ccc2O1.
What is the InChIKey of 3-chloro-N-[2-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]thiophene-2-carboxamide?
The InChIKey is XGQWMOPTURXWHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN2O3S/c1-3-14-12-22(8-7-21-19(23)18-16(20)6-9-26-18)11-13-10-15(24-2)4-5-17(13)25-14/h4-6,9-10,14H,3,7-8,11-12H2,1-2H3,(H,21,23).
What are the key properties of 3-chloro-N-[2-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]thiophene-2-carboxamide?
3-chloro-N-[2-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]thiophene-2-carboxamide has a molecular weight of 394.92 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]thiophene-2-carboxamide is sourced from PubChem (CID 45224053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).