ethyl 5-(2-chlorophenyl)-2-(prop-2-ynylamino)-2,3,6,7,8,9-hexahydro-1H-[1]benzothiolo[2,3-e][1,4]diazepine-7-carboxylate

C23H24ClN3O2S — CID 135768768

IUPACethyl 5-(2-chlorophenyl)-2-(prop-2-ynylamino)-2,3,6,7,8,9-hexahydro-1H-[1]benzothiolo[2,3-e][1,4]diazepine-7-carboxylate
SMILESC#CCNC1CN=C(c2ccccc2Cl)c2c(sc3c2CC(C(=O)OCC)CC3)N1
InChIInChI=1S/C23H24ClN3O2S/c1-3-11-25-19-13-26-21(15-7-5-6-8-17(15)24)20-16-12-14(23(28)29-4-2)9-10-18(16)30-22(20)27-19/h1,5-8,14,19,25,27H,4,9-13H2,2H3
InChIKeyOGWWHULDMCTPHA-UHFFFAOYSA-N
MW441.98 g/mol
LogP3.88
Rot. Bonds5

About ethyl 5-(2-chlorophenyl)-2-(prop-2-ynylamino)-2,3,6,7,8,9-hexahydro-1H-[1]benzothiolo[2,3-e][1,4]diazepine-7-carboxylate

ethyl 5-(2-chlorophenyl)-2-(prop-2-ynylamino)-2,3,6,7,8,9-hexahydro-1H-[1]benzothiolo[2,3-e][1,4]diazepine-7-carboxylate (PubChem CID 135768768) has the molecular formula C23H24ClN3O2S and a molecular weight of 441.98 g/mol. Its IUPAC name is ethyl 5-(2-chlorophenyl)-2-(prop-2-ynylamino)-2,3,6,7,8,9-hexahydro-1H-[1]benzothiolo[2,3-e][1,4]diazepine-7-carboxylate.

Molecular Properties

Compound Nameethyl 5-(2-chlorophenyl)-2-(prop-2-ynylamino)-2,3,6,7,8,9-hexahydro-1H-[1]benzothiolo[2,3-e][1,4]diazepine-7-carboxylate
PubChem CID135768768
Molecular FormulaC23H24ClN3O2S
Molecular Weight441.98 g/mol
Exact Mass441.13
IUPAC Nameethyl 5-(2-chlorophenyl)-2-(prop-2-ynylamino)-2,3,6,7,8,9-hexahydro-1H-[1]benzothiolo[2,3-e][1,4]diazepine-7-carboxylate
SMILESC#CCNC1CN=C(c2ccccc2Cl)c2c(sc3c2CC(C(=O)OCC)CC3)N1
InChIInChI=1S/C23H24ClN3O2S/c1-3-11-25-19-13-26-21(15-7-5-6-8-17(15)24)20-16-12-14(23(28)29-4-2)9-10-18(16)30-22(20)27-19/h1,5-8,14,19,25,27H,4,9-13H2,2H3
InChIKeyOGWWHULDMCTPHA-UHFFFAOYSA-N
XLogP3.88
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.98
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 5-(2-chlorophenyl)-2-(prop-2-ynylamino)-2,3,6,7,8,9-hexahydro-1H-[1]benzothiolo[2,3-e][1,4]diazepine-7-carboxylate with MolForge

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Related Compounds

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CID 135768769
ethyl 5-(2-chlorophenyl)-2-sulfanylidene-1,3,7,8,9,10-hexahydro-[1]benzothiolo[3,2-d]diazepin-2-ium-8-carboxylate
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ethyl 4-oxocyclohexane-1-carboxylate;toluene
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ethyl 5-(2-chlorophenyl)-2H-triazole-4-carboxylate
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methyl 9-(2-chlorophenyl)-3-methylspiro[16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene-7,1'-cyclopropane]-13-carboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2-chlorophenyl)-2-(prop-2-ynylamino)-2,3,6,7,8,9-hexahydro-1H-[1]benzothiolo[2,3-e][1,4]diazepine-7-carboxylate?
The IUPAC name of ethyl 5-(2-chlorophenyl)-2-(prop-2-ynylamino)-2,3,6,7,8,9-hexahydro-1H-[1]benzothiolo[2,3-e][1,4]diazepine-7-carboxylate (CID 135768768) is ethyl 5-(2-chlorophenyl)-2-(prop-2-ynylamino)-2,3,6,7,8,9-hexahydro-1H-[1]benzothiolo[2,3-e][1,4]diazepine-7-carboxylate.
What is the SMILES notation for ethyl 5-(2-chlorophenyl)-2-(prop-2-ynylamino)-2,3,6,7,8,9-hexahydro-1H-[1]benzothiolo[2,3-e][1,4]diazepine-7-carboxylate?
The canonical SMILES for ethyl 5-(2-chlorophenyl)-2-(prop-2-ynylamino)-2,3,6,7,8,9-hexahydro-1H-[1]benzothiolo[2,3-e][1,4]diazepine-7-carboxylate is C#CCNC1CN=C(c2ccccc2Cl)c2c(sc3c2CC(C(=O)OCC)CC3)N1.
What is the InChIKey of ethyl 5-(2-chlorophenyl)-2-(prop-2-ynylamino)-2,3,6,7,8,9-hexahydro-1H-[1]benzothiolo[2,3-e][1,4]diazepine-7-carboxylate?
The InChIKey is OGWWHULDMCTPHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN3O2S/c1-3-11-25-19-13-26-21(15-7-5-6-8-17(15)24)20-16-12-14(23(28)29-4-2)9-10-18(16)30-22(20)27-19/h1,5-8,14,19,25,27H,4,9-13H2,2H3.
What are the key properties of ethyl 5-(2-chlorophenyl)-2-(prop-2-ynylamino)-2,3,6,7,8,9-hexahydro-1H-[1]benzothiolo[2,3-e][1,4]diazepine-7-carboxylate?
ethyl 5-(2-chlorophenyl)-2-(prop-2-ynylamino)-2,3,6,7,8,9-hexahydro-1H-[1]benzothiolo[2,3-e][1,4]diazepine-7-carboxylate has a molecular weight of 441.98 g/mol, XLogP of 3.88, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2-chlorophenyl)-2-(prop-2-ynylamino)-2,3,6,7,8,9-hexahydro-1H-[1]benzothiolo[2,3-e][1,4]diazepine-7-carboxylate is sourced from PubChem (CID 135768768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).