2-[[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]sulfanyl]-N,N-diethylethanamine

C21H23Cl2N3S — CID 12947033

IUPAC2-[[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]sulfanyl]-N,N-diethylethanamine
SMILESCCN(CC)CCSC1=Nc2ccc(Cl)cc2C(c2ccccc2Cl)=NC1
InChIInChI=1S/C21H23Cl2N3S/c1-3-26(4-2)11-12-27-20-14-24-21(16-7-5-6-8-18(16)23)17-13-15(22)9-10-19(17)25-20/h5-10,13H,3-4,11-12,14H2,1-2H3
InChIKeyWYIMYDFDOFOIPA-UHFFFAOYSA-N
MW420.41 g/mol
LogP5.95
Rot. Bonds6

About 2-[[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]sulfanyl]-N,N-diethylethanamine

2-[[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]sulfanyl]-N,N-diethylethanamine (PubChem CID 12947033) has the molecular formula C21H23Cl2N3S and a molecular weight of 420.41 g/mol. Its IUPAC name is 2-[[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]sulfanyl]-N,N-diethylethanamine.

Molecular Properties

Compound Name2-[[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]sulfanyl]-N,N-diethylethanamine
PubChem CID12947033
Molecular FormulaC21H23Cl2N3S
Molecular Weight420.41 g/mol
Exact Mass419.10
IUPAC Name2-[[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]sulfanyl]-N,N-diethylethanamine
SMILESCCN(CC)CCSC1=Nc2ccc(Cl)cc2C(c2ccccc2Cl)=NC1
InChIInChI=1S/C21H23Cl2N3S/c1-3-26(4-2)11-12-27-20-14-24-21(16-7-5-6-8-18(16)23)17-13-15(22)9-10-19(17)25-20/h5-10,13H,3-4,11-12,14H2,1-2H3
InChIKeyWYIMYDFDOFOIPA-UHFFFAOYSA-N
XLogP5.95
TPSA27.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.41
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]sulfanyl]-N,N-diethylethanamine?
The IUPAC name of 2-[[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]sulfanyl]-N,N-diethylethanamine (CID 12947033) is 2-[[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]sulfanyl]-N,N-diethylethanamine.
What is the SMILES notation for 2-[[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]sulfanyl]-N,N-diethylethanamine?
The canonical SMILES for 2-[[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]sulfanyl]-N,N-diethylethanamine is CCN(CC)CCSC1=Nc2ccc(Cl)cc2C(c2ccccc2Cl)=NC1.
What is the InChIKey of 2-[[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]sulfanyl]-N,N-diethylethanamine?
The InChIKey is WYIMYDFDOFOIPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Cl2N3S/c1-3-26(4-2)11-12-27-20-14-24-21(16-7-5-6-8-18(16)23)17-13-15(22)9-10-19(17)25-20/h5-10,13H,3-4,11-12,14H2,1-2H3.
What are the key properties of 2-[[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]sulfanyl]-N,N-diethylethanamine?
2-[[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]sulfanyl]-N,N-diethylethanamine has a molecular weight of 420.41 g/mol, XLogP of 5.95, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]sulfanyl]-N,N-diethylethanamine is sourced from PubChem (CID 12947033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).