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

C20H20ClN2O3S+ — CID 19438726

IUPACethyl 5-(2-chlorophenyl)-2-oxo-1,3,7,8,9,10-hexahydro-[1]benzothiolo[3,2-d]diazepin-2-ium-7-carboxylate
SMILESCCOC(=O)C1CCCc2c1sc1c2C[N+](=O)NC=C1c1ccccc1Cl
InChIInChI=1S/C20H20ClN2O3S/c1-2-26-20(24)14-8-5-7-13-16-11-23(25)22-10-15(19(16)27-18(13)14)12-6-3-4-9-17(12)21/h3-4,6,9-10,14H,2,5,7-8,11H2,1H3,(H,22,25)/q+1
InChIKeyIWMNFIOZKVVVJU-UHFFFAOYSA-N
MW403.91 g/mol
LogP4.57
Rot. Bonds3

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

ethyl 5-(2-chlorophenyl)-2-oxo-1,3,7,8,9,10-hexahydro-[1]benzothiolo[3,2-d]diazepin-2-ium-7-carboxylate (PubChem CID 19438726) has the molecular formula C20H20ClN2O3S+ and a molecular weight of 403.91 g/mol. Its IUPAC name is ethyl 5-(2-chlorophenyl)-2-oxo-1,3,7,8,9,10-hexahydro-[1]benzothiolo[3,2-d]diazepin-2-ium-7-carboxylate.

Molecular Properties

Compound Nameethyl 5-(2-chlorophenyl)-2-oxo-1,3,7,8,9,10-hexahydro-[1]benzothiolo[3,2-d]diazepin-2-ium-7-carboxylate
PubChem CID19438726
Molecular FormulaC20H20ClN2O3S+
Molecular Weight403.91 g/mol
Exact Mass403.09
IUPAC Nameethyl 5-(2-chlorophenyl)-2-oxo-1,3,7,8,9,10-hexahydro-[1]benzothiolo[3,2-d]diazepin-2-ium-7-carboxylate
SMILESCCOC(=O)C1CCCc2c1sc1c2C[N+](=O)NC=C1c1ccccc1Cl
InChIInChI=1S/C20H20ClN2O3S/c1-2-26-20(24)14-8-5-7-13-16-11-23(25)22-10-15(19(16)27-18(13)14)12-6-3-4-9-17(12)21/h3-4,6,9-10,14H,2,5,7-8,11H2,1H3,(H,22,25)/q+1
InChIKeyIWMNFIOZKVVVJU-UHFFFAOYSA-N
XLogP4.57
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.91
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'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-oxo-1,3,7,8,9,10-hexahydro-[1]benzothiolo[3,2-d]diazepin-2-ium-7-carboxylate?
The IUPAC name of ethyl 5-(2-chlorophenyl)-2-oxo-1,3,7,8,9,10-hexahydro-[1]benzothiolo[3,2-d]diazepin-2-ium-7-carboxylate (CID 19438726) is ethyl 5-(2-chlorophenyl)-2-oxo-1,3,7,8,9,10-hexahydro-[1]benzothiolo[3,2-d]diazepin-2-ium-7-carboxylate.
What is the SMILES notation for ethyl 5-(2-chlorophenyl)-2-oxo-1,3,7,8,9,10-hexahydro-[1]benzothiolo[3,2-d]diazepin-2-ium-7-carboxylate?
The canonical SMILES for ethyl 5-(2-chlorophenyl)-2-oxo-1,3,7,8,9,10-hexahydro-[1]benzothiolo[3,2-d]diazepin-2-ium-7-carboxylate is CCOC(=O)C1CCCc2c1sc1c2C[N+](=O)NC=C1c1ccccc1Cl.
What is the InChIKey of ethyl 5-(2-chlorophenyl)-2-oxo-1,3,7,8,9,10-hexahydro-[1]benzothiolo[3,2-d]diazepin-2-ium-7-carboxylate?
The InChIKey is IWMNFIOZKVVVJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN2O3S/c1-2-26-20(24)14-8-5-7-13-16-11-23(25)22-10-15(19(16)27-18(13)14)12-6-3-4-9-17(12)21/h3-4,6,9-10,14H,2,5,7-8,11H2,1H3,(H,22,25)/q+1.
What are the key properties of ethyl 5-(2-chlorophenyl)-2-oxo-1,3,7,8,9,10-hexahydro-[1]benzothiolo[3,2-d]diazepin-2-ium-7-carboxylate?
ethyl 5-(2-chlorophenyl)-2-oxo-1,3,7,8,9,10-hexahydro-[1]benzothiolo[3,2-d]diazepin-2-ium-7-carboxylate has a molecular weight of 403.91 g/mol, XLogP of 4.57, 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-oxo-1,3,7,8,9,10-hexahydro-[1]benzothiolo[3,2-d]diazepin-2-ium-7-carboxylate is sourced from PubChem (CID 19438726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).