ethyl 1-[[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamothioyl]piperidine-4-carboxylate

C25H26Cl2N4O3S — CID 59713733

IUPACethyl 1-[[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamothioyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=S)NC2N=C(c3ccccc3Cl)c3cc(Cl)ccc3N(C)C2=O)CC1
InChIInChI=1S/C25H26Cl2N4O3S/c1-3-34-24(33)15-10-12-31(13-11-15)25(35)29-22-23(32)30(2)20-9-8-16(26)14-18(20)21(28-22)17-6-4-5-7-19(17)27/h4-9,14-15,22H,3,10-13H2,1-2H3,(H,29,35)
InChIKeyJOHUOCBVLFARMR-UHFFFAOYSA-N
MW533.48 g/mol
LogP4.28
Rot. Bonds4

About ethyl 1-[[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamothioyl]piperidine-4-carboxylate

ethyl 1-[[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamothioyl]piperidine-4-carboxylate (PubChem CID 59713733) has the molecular formula C25H26Cl2N4O3S and a molecular weight of 533.48 g/mol. Its IUPAC name is ethyl 1-[[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamothioyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamothioyl]piperidine-4-carboxylate
PubChem CID59713733
Molecular FormulaC25H26Cl2N4O3S
Molecular Weight533.48 g/mol
Exact Mass532.11
IUPAC Nameethyl 1-[[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamothioyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=S)NC2N=C(c3ccccc3Cl)c3cc(Cl)ccc3N(C)C2=O)CC1
InChIInChI=1S/C25H26Cl2N4O3S/c1-3-34-24(33)15-10-12-31(13-11-15)25(35)29-22-23(32)30(2)20-9-8-16(26)14-18(20)21(28-22)17-6-4-5-7-19(17)27/h4-9,14-15,22H,3,10-13H2,1-2H3,(H,29,35)
InChIKeyJOHUOCBVLFARMR-UHFFFAOYSA-N
XLogP4.28
TPSA74.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.48
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamothioyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamothioyl]piperidine-4-carboxylate (CID 59713733) is ethyl 1-[[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamothioyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamothioyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamothioyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=S)NC2N=C(c3ccccc3Cl)c3cc(Cl)ccc3N(C)C2=O)CC1.
What is the InChIKey of ethyl 1-[[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamothioyl]piperidine-4-carboxylate?
The InChIKey is JOHUOCBVLFARMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26Cl2N4O3S/c1-3-34-24(33)15-10-12-31(13-11-15)25(35)29-22-23(32)30(2)20-9-8-16(26)14-18(20)21(28-22)17-6-4-5-7-19(17)27/h4-9,14-15,22H,3,10-13H2,1-2H3,(H,29,35).
What are the key properties of ethyl 1-[[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamothioyl]piperidine-4-carboxylate?
ethyl 1-[[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamothioyl]piperidine-4-carboxylate has a molecular weight of 533.48 g/mol, XLogP of 4.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamothioyl]piperidine-4-carboxylate is sourced from PubChem (CID 59713733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).