5-(3,4-dichlorophenyl)-7-ethyl-N,N-dimethyl-2,3-dihydrothieno[2,3-e][1,4]diazepine-1-carboxamide;hydrochloride

C18H20Cl3N3OS — CID 21450980

IUPAC5-(3,4-dichlorophenyl)-7-ethyl-N,N-dimethyl-2,3-dihydrothieno[2,3-e][1,4]diazepine-1-carboxamide;hydrochloride
SMILESCCc1cc2c(s1)N(C(=O)N(C)C)CCN=C2c1ccc(Cl)c(Cl)c1.Cl
InChIInChI=1S/C18H19Cl2N3OS.ClH/c1-4-12-10-13-16(11-5-6-14(19)15(20)9-11)21-7-8-23(17(13)25-12)18(24)22(2)3;/h5-6,9-10H,4,7-8H2,1-3H3;1H
InChIKeyJCUSIDYSTMWBSL-UHFFFAOYSA-N
MW432.80 g/mol
LogP5.38
Rot. Bonds2

About 5-(3,4-dichlorophenyl)-7-ethyl-N,N-dimethyl-2,3-dihydrothieno[2,3-e][1,4]diazepine-1-carboxamide;hydrochloride

5-(3,4-dichlorophenyl)-7-ethyl-N,N-dimethyl-2,3-dihydrothieno[2,3-e][1,4]diazepine-1-carboxamide;hydrochloride (PubChem CID 21450980) has the molecular formula C18H20Cl3N3OS and a molecular weight of 432.80 g/mol. Its IUPAC name is 5-(3,4-dichlorophenyl)-7-ethyl-N,N-dimethyl-2,3-dihydrothieno[2,3-e][1,4]diazepine-1-carboxamide;hydrochloride.

Molecular Properties

Compound Name5-(3,4-dichlorophenyl)-7-ethyl-N,N-dimethyl-2,3-dihydrothieno[2,3-e][1,4]diazepine-1-carboxamide;hydrochloride
PubChem CID21450980
Molecular FormulaC18H20Cl3N3OS
Molecular Weight432.80 g/mol
Exact Mass431.04
IUPAC Name5-(3,4-dichlorophenyl)-7-ethyl-N,N-dimethyl-2,3-dihydrothieno[2,3-e][1,4]diazepine-1-carboxamide;hydrochloride
SMILESCCc1cc2c(s1)N(C(=O)N(C)C)CCN=C2c1ccc(Cl)c(Cl)c1.Cl
InChIInChI=1S/C18H19Cl2N3OS.ClH/c1-4-12-10-13-16(11-5-6-14(19)15(20)9-11)21-7-8-23(17(13)25-12)18(24)22(2)3;/h5-6,9-10H,4,7-8H2,1-3H3;1H
InChIKeyJCUSIDYSTMWBSL-UHFFFAOYSA-N
XLogP5.38
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.80
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

7-ethyl-N,N-dimethyl-5-(2-methylphenyl)-2,3-dihydrothieno[2,3-e][1,4]diazepine-1-carboxamide
CID 13251432
5-(2-bromophenyl)-7-ethyl-N,N-dimethyl-2,3-dihydrothieno[2,3-e][1,4]diazepine-1-carboxamide;hydrochloride
CID 21451010
7-(2-chlorophenyl)-4-ethyl-13-propan-2-yl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
CID 67728003
4-decyl-7-(3,4-dichlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
CID 22163663
2-[2-[7-(2-chlorophenyl)-4-ethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-13-yl]ethyl]isoindole-1,3-dione
CID 67727950
7-ethyl-5-(4-methoxyphenyl)-1-prop-2-enyl-3H-thieno[2,3-e][1,4]diazepin-2-one
CID 862737
2-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)-5-ethylthiophene-3-carboxylic acid
CID 63614503
1-[[7-(2-chlorophenyl)-4-ethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-13-yl]methyl]-3-(4-methoxyphenyl)urea
CID 67728158
3-(3,4-dichlorophenyl)-2,6-dimethylimidazo[2,1-b][1,3]thiazole-5-carboxylic acid
CID 82035528
1,2-dichloro-4-(2-ethylphenyl)benzene
CID 67818201
N-(1-aminopropan-2-yl)-1-(3,4-dichlorophenyl)-N-methylpyrazole-3-carboxamide;hydrochloride
CID 119582677
7-(2-chloro-3,4,5,6-tetradeuteriophenyl)-4-ethyl-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
CID 172874456

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dichlorophenyl)-7-ethyl-N,N-dimethyl-2,3-dihydrothieno[2,3-e][1,4]diazepine-1-carboxamide;hydrochloride?
The IUPAC name of 5-(3,4-dichlorophenyl)-7-ethyl-N,N-dimethyl-2,3-dihydrothieno[2,3-e][1,4]diazepine-1-carboxamide;hydrochloride (CID 21450980) is 5-(3,4-dichlorophenyl)-7-ethyl-N,N-dimethyl-2,3-dihydrothieno[2,3-e][1,4]diazepine-1-carboxamide;hydrochloride.
What is the SMILES notation for 5-(3,4-dichlorophenyl)-7-ethyl-N,N-dimethyl-2,3-dihydrothieno[2,3-e][1,4]diazepine-1-carboxamide;hydrochloride?
The canonical SMILES for 5-(3,4-dichlorophenyl)-7-ethyl-N,N-dimethyl-2,3-dihydrothieno[2,3-e][1,4]diazepine-1-carboxamide;hydrochloride is CCc1cc2c(s1)N(C(=O)N(C)C)CCN=C2c1ccc(Cl)c(Cl)c1.Cl.
What is the InChIKey of 5-(3,4-dichlorophenyl)-7-ethyl-N,N-dimethyl-2,3-dihydrothieno[2,3-e][1,4]diazepine-1-carboxamide;hydrochloride?
The InChIKey is JCUSIDYSTMWBSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Cl2N3OS.ClH/c1-4-12-10-13-16(11-5-6-14(19)15(20)9-11)21-7-8-23(17(13)25-12)18(24)22(2)3;/h5-6,9-10H,4,7-8H2,1-3H3;1H.
What are the key properties of 5-(3,4-dichlorophenyl)-7-ethyl-N,N-dimethyl-2,3-dihydrothieno[2,3-e][1,4]diazepine-1-carboxamide;hydrochloride?
5-(3,4-dichlorophenyl)-7-ethyl-N,N-dimethyl-2,3-dihydrothieno[2,3-e][1,4]diazepine-1-carboxamide;hydrochloride has a molecular weight of 432.80 g/mol, XLogP of 5.38, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dichlorophenyl)-7-ethyl-N,N-dimethyl-2,3-dihydrothieno[2,3-e][1,4]diazepine-1-carboxamide;hydrochloride is sourced from PubChem (CID 21450980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).