tert-butyl N-[5-(4-chlorophenyl)-7-methoxy-2-sulfanylidene-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamate

C21H22ClN3O3S — CID 89426505

IUPACtert-butyl N-[5-(4-chlorophenyl)-7-methoxy-2-sulfanylidene-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamate
SMILESCOc1ccc2c(c1)C(c1ccc(Cl)cc1)=NC(NC(=O)OC(C)(C)C)C(=S)N2
InChIInChI=1S/C21H22ClN3O3S/c1-21(2,3)28-20(26)25-18-19(29)23-16-10-9-14(27-4)11-15(16)17(24-18)12-5-7-13(22)8-6-12/h5-11,18H,1-4H3,(H,23,29)(H,25,26)
InChIKeyGZUOQOUGTNLBSQ-UHFFFAOYSA-N
MW431.95 g/mol
LogP4.79
Rot. Bonds3

About tert-butyl N-[5-(4-chlorophenyl)-7-methoxy-2-sulfanylidene-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamate

tert-butyl N-[5-(4-chlorophenyl)-7-methoxy-2-sulfanylidene-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamate (PubChem CID 89426505) has the molecular formula C21H22ClN3O3S and a molecular weight of 431.95 g/mol. Its IUPAC name is tert-butyl N-[5-(4-chlorophenyl)-7-methoxy-2-sulfanylidene-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-(4-chlorophenyl)-7-methoxy-2-sulfanylidene-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamate
PubChem CID89426505
Molecular FormulaC21H22ClN3O3S
Molecular Weight431.95 g/mol
Exact Mass431.11
IUPAC Nametert-butyl N-[5-(4-chlorophenyl)-7-methoxy-2-sulfanylidene-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamate
SMILESCOc1ccc2c(c1)C(c1ccc(Cl)cc1)=NC(NC(=O)OC(C)(C)C)C(=S)N2
InChIInChI=1S/C21H22ClN3O3S/c1-21(2,3)28-20(26)25-18-19(29)23-16-10-9-14(27-4)11-15(16)17(24-18)12-5-7-13(22)8-6-12/h5-11,18H,1-4H3,(H,23,29)(H,25,26)
InChIKeyGZUOQOUGTNLBSQ-UHFFFAOYSA-N
XLogP4.79
TPSA71.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.95
LogP ≤ 54.79
H-Bond Donors ≤ 52
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 tert-butyl N-[5-(4-chlorophenyl)-7-methoxy-2-sulfanylidene-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[5-(4-chlorophenyl)-7-methoxy-2-sulfanylidene-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamate (CID 89426505) is tert-butyl N-[5-(4-chlorophenyl)-7-methoxy-2-sulfanylidene-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-(4-chlorophenyl)-7-methoxy-2-sulfanylidene-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-(4-chlorophenyl)-7-methoxy-2-sulfanylidene-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamate is COc1ccc2c(c1)C(c1ccc(Cl)cc1)=NC(NC(=O)OC(C)(C)C)C(=S)N2.
What is the InChIKey of tert-butyl N-[5-(4-chlorophenyl)-7-methoxy-2-sulfanylidene-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamate?
The InChIKey is GZUOQOUGTNLBSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O3S/c1-21(2,3)28-20(26)25-18-19(29)23-16-10-9-14(27-4)11-15(16)17(24-18)12-5-7-13(22)8-6-12/h5-11,18H,1-4H3,(H,23,29)(H,25,26).
What are the key properties of tert-butyl N-[5-(4-chlorophenyl)-7-methoxy-2-sulfanylidene-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamate?
tert-butyl N-[5-(4-chlorophenyl)-7-methoxy-2-sulfanylidene-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamate has a molecular weight of 431.95 g/mol, XLogP of 4.79, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-(4-chlorophenyl)-7-methoxy-2-sulfanylidene-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamate is sourced from PubChem (CID 89426505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).