4-(4-chlorophenyl)-2,3-dimethylspiro[8H-thieno[3,2-c]azepine-6,1'-cyclopropane]-7-one

C18H16ClNOS — CID 158666618

IUPAC4-(4-chlorophenyl)-2,3-dimethylspiro[8H-thieno[3,2-c]azepine-6,1'-cyclopropane]-7-one
SMILESCc1sc2c(c1C)C(c1ccc(Cl)cc1)=NC1(CC1)C(=O)C2
InChIInChI=1S/C18H16ClNOS/c1-10-11(2)22-14-9-15(21)18(7-8-18)20-17(16(10)14)12-3-5-13(19)6-4-12/h3-6H,7-9H2,1-2H3
InChIKeyNPZZYSWNOVPURW-UHFFFAOYSA-N
MW329.85 g/mol
LogP4.51
Rot. Bonds1

About 4-(4-chlorophenyl)-2,3-dimethylspiro[8H-thieno[3,2-c]azepine-6,1'-cyclopropane]-7-one

4-(4-chlorophenyl)-2,3-dimethylspiro[8H-thieno[3,2-c]azepine-6,1'-cyclopropane]-7-one (PubChem CID 158666618) has the molecular formula C18H16ClNOS and a molecular weight of 329.85 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-2,3-dimethylspiro[8H-thieno[3,2-c]azepine-6,1'-cyclopropane]-7-one.

Molecular Properties

Compound Name4-(4-chlorophenyl)-2,3-dimethylspiro[8H-thieno[3,2-c]azepine-6,1'-cyclopropane]-7-one
PubChem CID158666618
Molecular FormulaC18H16ClNOS
Molecular Weight329.85 g/mol
Exact Mass329.06
IUPAC Name4-(4-chlorophenyl)-2,3-dimethylspiro[8H-thieno[3,2-c]azepine-6,1'-cyclopropane]-7-one
SMILESCc1sc2c(c1C)C(c1ccc(Cl)cc1)=NC1(CC1)C(=O)C2
InChIInChI=1S/C18H16ClNOS/c1-10-11(2)22-14-9-15(21)18(7-8-18)20-17(16(10)14)12-3-5-13(19)6-4-12/h3-6H,7-9H2,1-2H3
InChIKeyNPZZYSWNOVPURW-UHFFFAOYSA-N
XLogP4.51
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.85
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-(4-chlorophenyl)-2,3-dimethylspiro[8H-thieno[3,2-c]azepine-6,1'-cyclopropane]-7-one with MolForge

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Related Compounds

5-(4-chlorophenyl)-6,7-dimethyl-2-oxospiro[1H-thieno[2,3-e][1,4]diazepine-3,3'-azetidine]-1'-carboxylic acid
CID 136591160
7-(4-chlorophenyl)-4,5,13-trimethylspiro[12-oxa-3-thia-8,11-diazatricyclo[8.3.0.02,6]trideca-1(13),2(6),4,7,10-pentaene-9,3'-azetidine]
CID 67951326
(2-amino-4,5-dimethylthiophen-3-yl)-(4-chlorophenyl)methanone;3-aminooxetane-3-carboxylic acid;4-(4-chlorophenyl)-2,3-dimethylspiro[8H-thieno[3,2-c]azepine-6,3'-oxetane]-7-one;3-(9H-fluoren-9-ylmethoxycarbonylamino)oxetane-3-carboxylic acid;9H-fluoren-9-ylmethyl N-[3-[[3-(4-chlorobenzoyl)-4,5-dimethylthiophen-2-yl]carbamoyl]oxetan-3-yl]carbamate
CID 160781861
6-(4-chlorophenyl)-1-methylspiro[[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-4,1'-cyclopropane];(2'S,9R)-7-(4-chlorophenyl)-2',4,5,13-tetramethylspiro[3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-9,1'-cyclopropane];(2'R,9S)-7-(4-chlorophenyl)-2',4,5,13-tetramethylspiro[3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-9,1'-cyclopropane];7-(4-chlorophenyl)-4,5,13-trimethylspiro[3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-9,1'-cyclopropane]
CID 158959865
(2'R,9S)-7-(4-chlorophenyl)-2',4,5,13-tetramethylspiro[3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-9,1'-cyclopropane]
CID 57405267
7-(4-chlorophenyl)-N,4,5,9,13-pentamethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-amine
CID 57405434
(2'R,9S)-7-(4-chlorophenyl)-2'-ethyl-4,5,13-trimethylspiro[3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-9,1'-cyclopropane]
CID 90364369
5-(4-chlorophenyl)-7-iodo-6-methyl-1,3-dihydrothieno[2,3-e][1,4]diazepin-2-one
CID 137277833
(4-chlorophenyl)-[4-methyl-2-(4-methylphenyl)-1-azaspiro[4.5]deca-1,3-dien-3-yl]methanone
CID 138964793
2-[5-(4-chlorophenyl)-1-ethyl-3,6,7-trimethyl-2-oxothieno[2,3-e][1,4]diazepin-3-yl]-N-ethylpropanamide
CID 57407025
[7-(4-chlorophenyl)-4,5,13-trimethylspiro[12-oxa-3-thia-8,11-diazatricyclo[8.3.0.02,6]trideca-1(13),2(6),4,7,10-pentaene-9,2'-cyclopropane]-1'-yl]methanol
CID 67951321
7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
CID 19696133

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-2,3-dimethylspiro[8H-thieno[3,2-c]azepine-6,1'-cyclopropane]-7-one?
The IUPAC name of 4-(4-chlorophenyl)-2,3-dimethylspiro[8H-thieno[3,2-c]azepine-6,1'-cyclopropane]-7-one (CID 158666618) is 4-(4-chlorophenyl)-2,3-dimethylspiro[8H-thieno[3,2-c]azepine-6,1'-cyclopropane]-7-one.
What is the SMILES notation for 4-(4-chlorophenyl)-2,3-dimethylspiro[8H-thieno[3,2-c]azepine-6,1'-cyclopropane]-7-one?
The canonical SMILES for 4-(4-chlorophenyl)-2,3-dimethylspiro[8H-thieno[3,2-c]azepine-6,1'-cyclopropane]-7-one is Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=NC1(CC1)C(=O)C2.
What is the InChIKey of 4-(4-chlorophenyl)-2,3-dimethylspiro[8H-thieno[3,2-c]azepine-6,1'-cyclopropane]-7-one?
The InChIKey is NPZZYSWNOVPURW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNOS/c1-10-11(2)22-14-9-15(21)18(7-8-18)20-17(16(10)14)12-3-5-13(19)6-4-12/h3-6H,7-9H2,1-2H3.
What are the key properties of 4-(4-chlorophenyl)-2,3-dimethylspiro[8H-thieno[3,2-c]azepine-6,1'-cyclopropane]-7-one?
4-(4-chlorophenyl)-2,3-dimethylspiro[8H-thieno[3,2-c]azepine-6,1'-cyclopropane]-7-one has a molecular weight of 329.85 g/mol, XLogP of 4.51, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-2,3-dimethylspiro[8H-thieno[3,2-c]azepine-6,1'-cyclopropane]-7-one is sourced from PubChem (CID 158666618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).