ethyl 5-(2-chlorophenyl)-2-sulfanylidene-1,3,7,8,9,10-hexahydro-[1]benzothiolo[3,2-d]diazepin-2-ium-8-carboxylate

C20H20ClN2O2S2+ — CID 19438698

IUPACethyl 5-(2-chlorophenyl)-2-sulfanylidene-1,3,7,8,9,10-hexahydro-[1]benzothiolo[3,2-d]diazepin-2-ium-8-carboxylate
SMILESCCOC(=O)C1CCc2c(sc3c2C[N+](=S)NC=C3c2ccccc2Cl)C1
InChIInChI=1S/C20H20ClN2O2S2/c1-2-25-20(24)12-7-8-14-16-11-23(26)22-10-15(19(16)27-18(14)9-12)13-5-3-4-6-17(13)21/h3-6,10,12H,2,7-9,11H2,1H3,(H,22,26)/q+1
InChIKeyDJSJOIDUYRWYRF-UHFFFAOYSA-N
MW419.98 g/mol
LogP4.22
Rot. Bonds3

About ethyl 5-(2-chlorophenyl)-2-sulfanylidene-1,3,7,8,9,10-hexahydro-[1]benzothiolo[3,2-d]diazepin-2-ium-8-carboxylate

ethyl 5-(2-chlorophenyl)-2-sulfanylidene-1,3,7,8,9,10-hexahydro-[1]benzothiolo[3,2-d]diazepin-2-ium-8-carboxylate (PubChem CID 19438698) has the molecular formula C20H20ClN2O2S2+ and a molecular weight of 419.98 g/mol. Its IUPAC name is ethyl 5-(2-chlorophenyl)-2-sulfanylidene-1,3,7,8,9,10-hexahydro-[1]benzothiolo[3,2-d]diazepin-2-ium-8-carboxylate.

Molecular Properties

Compound Nameethyl 5-(2-chlorophenyl)-2-sulfanylidene-1,3,7,8,9,10-hexahydro-[1]benzothiolo[3,2-d]diazepin-2-ium-8-carboxylate
PubChem CID19438698
Molecular FormulaC20H20ClN2O2S2+
Molecular Weight419.98 g/mol
Exact Mass419.06
IUPAC Nameethyl 5-(2-chlorophenyl)-2-sulfanylidene-1,3,7,8,9,10-hexahydro-[1]benzothiolo[3,2-d]diazepin-2-ium-8-carboxylate
SMILESCCOC(=O)C1CCc2c(sc3c2C[N+](=S)NC=C3c2ccccc2Cl)C1
InChIInChI=1S/C20H20ClN2O2S2/c1-2-25-20(24)12-7-8-14-16-11-23(26)22-10-15(19(16)27-18(14)9-12)13-5-3-4-6-17(13)21/h3-6,10,12H,2,7-9,11H2,1H3,(H,22,26)/q+1
InChIKeyDJSJOIDUYRWYRF-UHFFFAOYSA-N
XLogP4.22
TPSA41.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.98
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2-chlorophenyl)-2-sulfanylidene-1,3,7,8,9,10-hexahydro-[1]benzothiolo[3,2-d]diazepin-2-ium-8-carboxylate?
The IUPAC name of ethyl 5-(2-chlorophenyl)-2-sulfanylidene-1,3,7,8,9,10-hexahydro-[1]benzothiolo[3,2-d]diazepin-2-ium-8-carboxylate (CID 19438698) is ethyl 5-(2-chlorophenyl)-2-sulfanylidene-1,3,7,8,9,10-hexahydro-[1]benzothiolo[3,2-d]diazepin-2-ium-8-carboxylate.
What is the SMILES notation for ethyl 5-(2-chlorophenyl)-2-sulfanylidene-1,3,7,8,9,10-hexahydro-[1]benzothiolo[3,2-d]diazepin-2-ium-8-carboxylate?
The canonical SMILES for ethyl 5-(2-chlorophenyl)-2-sulfanylidene-1,3,7,8,9,10-hexahydro-[1]benzothiolo[3,2-d]diazepin-2-ium-8-carboxylate is CCOC(=O)C1CCc2c(sc3c2C[N+](=S)NC=C3c2ccccc2Cl)C1.
What is the InChIKey of ethyl 5-(2-chlorophenyl)-2-sulfanylidene-1,3,7,8,9,10-hexahydro-[1]benzothiolo[3,2-d]diazepin-2-ium-8-carboxylate?
The InChIKey is DJSJOIDUYRWYRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN2O2S2/c1-2-25-20(24)12-7-8-14-16-11-23(26)22-10-15(19(16)27-18(14)9-12)13-5-3-4-6-17(13)21/h3-6,10,12H,2,7-9,11H2,1H3,(H,22,26)/q+1.
What are the key properties of ethyl 5-(2-chlorophenyl)-2-sulfanylidene-1,3,7,8,9,10-hexahydro-[1]benzothiolo[3,2-d]diazepin-2-ium-8-carboxylate?
ethyl 5-(2-chlorophenyl)-2-sulfanylidene-1,3,7,8,9,10-hexahydro-[1]benzothiolo[3,2-d]diazepin-2-ium-8-carboxylate has a molecular weight of 419.98 g/mol, XLogP of 4.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2-chlorophenyl)-2-sulfanylidene-1,3,7,8,9,10-hexahydro-[1]benzothiolo[3,2-d]diazepin-2-ium-8-carboxylate is sourced from PubChem (CID 19438698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).