5-(4-chlorophenyl)-6,7-dimethyl-2-oxospiro[1H-thieno[2,3-e][1,4]diazepine-3,3'-azetidine]-1'-carboxylic acid

C18H16ClN3O3S — CID 136591160

IUPAC5-(4-chlorophenyl)-6,7-dimethyl-2-oxospiro[1H-thieno[2,3-e][1,4]diazepine-3,3'-azetidine]-1'-carboxylic acid
SMILESCc1sc2c(c1C)C(c1ccc(Cl)cc1)=NC1(CN(C(=O)O)C1)C(=O)N2
InChIInChI=1S/C18H16ClN3O3S/c1-9-10(2)26-15-13(9)14(11-3-5-12(19)6-4-11)21-18(16(23)20-15)7-22(8-18)17(24)25/h3-6H,7-8H2,1-2H3,(H,20,23)(H,24,25)
InChIKeyHYTWFJOAERDMCS-UHFFFAOYSA-N
MW389.86 g/mol
LogP3.54
Rot. Bonds1

About 5-(4-chlorophenyl)-6,7-dimethyl-2-oxospiro[1H-thieno[2,3-e][1,4]diazepine-3,3'-azetidine]-1'-carboxylic acid

5-(4-chlorophenyl)-6,7-dimethyl-2-oxospiro[1H-thieno[2,3-e][1,4]diazepine-3,3'-azetidine]-1'-carboxylic acid (PubChem CID 136591160) has the molecular formula C18H16ClN3O3S and a molecular weight of 389.86 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-6,7-dimethyl-2-oxospiro[1H-thieno[2,3-e][1,4]diazepine-3,3'-azetidine]-1'-carboxylic acid.

Molecular Properties

Compound Name5-(4-chlorophenyl)-6,7-dimethyl-2-oxospiro[1H-thieno[2,3-e][1,4]diazepine-3,3'-azetidine]-1'-carboxylic acid
PubChem CID136591160
Molecular FormulaC18H16ClN3O3S
Molecular Weight389.86 g/mol
Exact Mass389.06
IUPAC Name5-(4-chlorophenyl)-6,7-dimethyl-2-oxospiro[1H-thieno[2,3-e][1,4]diazepine-3,3'-azetidine]-1'-carboxylic acid
SMILESCc1sc2c(c1C)C(c1ccc(Cl)cc1)=NC1(CN(C(=O)O)C1)C(=O)N2
InChIInChI=1S/C18H16ClN3O3S/c1-9-10(2)26-15-13(9)14(11-3-5-12(19)6-4-11)21-18(16(23)20-15)7-22(8-18)17(24)25/h3-6H,7-8H2,1-2H3,(H,20,23)(H,24,25)
InChIKeyHYTWFJOAERDMCS-UHFFFAOYSA-N
XLogP3.54
TPSA82.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.86
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-(4-chlorophenyl)-6,7-dimethyl-2-oxospiro[1H-thieno[2,3-e][1,4]diazepine-3,3'-azetidine]-1'-carboxylic acid with MolForge

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Related Compounds

4-(4-chlorophenyl)-2,3-dimethylspiro[8H-thieno[3,2-c]azepine-6,1'-cyclopropane]-7-one
CID 158666618
2-[5-(4-bromophenyl)-6,7-dimethyl-2-oxo-1,3-dihydrothieno[2,3-e][1,4]diazepin-3-yl]acetic acid
CID 137053370
5-(4-chlorophenyl)-7-iodo-6-methyl-1,3-dihydrothieno[2,3-e][1,4]diazepin-2-one
CID 137277833
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
5-(4-chlorophenyl)-3-[(4-methoxyphenyl)methyl]-6,7-dimethyl-1H-thieno[2,3-e][1,2,4]triazepine-2-thione
CID 135703260
2-[5-(4-chlorophenyl)-1-ethyl-3,6,7-trimethyl-2-oxothieno[2,3-e][1,4]diazepin-3-yl]-N-ethylpropanamide
CID 57407025
5-(4-chlorophenyl)-1-ethanimidoyl-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-2-imine;ethane;N-(4-methylphenyl)acetamide
CID 176970176
(4-chlorophenyl)-[4-methyl-2-(4-methylphenyl)-1-azaspiro[4.5]deca-1,3-dien-3-yl]methanone
CID 138964793
(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
2-[5-(4-chlorophenyl)-6,7-dimethyl-2-oxo-3H-thieno[2,3-e][1,4]diazepin-1-yl]-N,N-dicyclohexylacetamide
CID 3187968
2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-8,11,12-triaza-1-azoniatricyclo[8.3.0.02,6]trideca-1(13),2(6),4,7,10-pentaen-9-yl]acetic acid;hydrochloride
CID 86728191
2-[(1'R,9S)-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-9,2'-cyclopropane]-1'-yl]-N-ethylacetamide
CID 118595660

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-6,7-dimethyl-2-oxospiro[1H-thieno[2,3-e][1,4]diazepine-3,3'-azetidine]-1'-carboxylic acid?
The IUPAC name of 5-(4-chlorophenyl)-6,7-dimethyl-2-oxospiro[1H-thieno[2,3-e][1,4]diazepine-3,3'-azetidine]-1'-carboxylic acid (CID 136591160) is 5-(4-chlorophenyl)-6,7-dimethyl-2-oxospiro[1H-thieno[2,3-e][1,4]diazepine-3,3'-azetidine]-1'-carboxylic acid.
What is the SMILES notation for 5-(4-chlorophenyl)-6,7-dimethyl-2-oxospiro[1H-thieno[2,3-e][1,4]diazepine-3,3'-azetidine]-1'-carboxylic acid?
The canonical SMILES for 5-(4-chlorophenyl)-6,7-dimethyl-2-oxospiro[1H-thieno[2,3-e][1,4]diazepine-3,3'-azetidine]-1'-carboxylic acid is Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=NC1(CN(C(=O)O)C1)C(=O)N2.
What is the InChIKey of 5-(4-chlorophenyl)-6,7-dimethyl-2-oxospiro[1H-thieno[2,3-e][1,4]diazepine-3,3'-azetidine]-1'-carboxylic acid?
The InChIKey is HYTWFJOAERDMCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O3S/c1-9-10(2)26-15-13(9)14(11-3-5-12(19)6-4-11)21-18(16(23)20-15)7-22(8-18)17(24)25/h3-6H,7-8H2,1-2H3,(H,20,23)(H,24,25).
What are the key properties of 5-(4-chlorophenyl)-6,7-dimethyl-2-oxospiro[1H-thieno[2,3-e][1,4]diazepine-3,3'-azetidine]-1'-carboxylic acid?
5-(4-chlorophenyl)-6,7-dimethyl-2-oxospiro[1H-thieno[2,3-e][1,4]diazepine-3,3'-azetidine]-1'-carboxylic acid has a molecular weight of 389.86 g/mol, XLogP of 3.54, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-6,7-dimethyl-2-oxospiro[1H-thieno[2,3-e][1,4]diazepine-3,3'-azetidine]-1'-carboxylic acid is sourced from PubChem (CID 136591160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).