1-[2-(4-chlorophenyl)-2-oxoethyl]-5-(4-methoxyphenyl)-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one

C26H23ClN2O3S — CID 1173752

IUPAC1-[2-(4-chlorophenyl)-2-oxoethyl]-5-(4-methoxyphenyl)-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one
SMILESCOc1ccc(C2=NCC(=O)N(CC(=O)c3ccc(Cl)cc3)c3sc4c(c32)CCCC4)cc1
InChIInChI=1S/C26H23ClN2O3S/c1-32-19-12-8-17(9-13-19)25-24-20-4-2-3-5-22(20)33-26(24)29(23(31)14-28-25)15-21(30)16-6-10-18(27)11-7-16/h6-13H,2-5,14-15H2,1H3
InChIKeyVRTGRHMDNKHHDR-UHFFFAOYSA-N
MW479.00 g/mol
LogP5.36
Rot. Bonds5

About 1-[2-(4-chlorophenyl)-2-oxoethyl]-5-(4-methoxyphenyl)-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one

1-[2-(4-chlorophenyl)-2-oxoethyl]-5-(4-methoxyphenyl)-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one (PubChem CID 1173752) has the molecular formula C26H23ClN2O3S and a molecular weight of 479.00 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)-2-oxoethyl]-5-(4-methoxyphenyl)-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)-2-oxoethyl]-5-(4-methoxyphenyl)-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one
PubChem CID1173752
Molecular FormulaC26H23ClN2O3S
Molecular Weight479.00 g/mol
Exact Mass478.11
IUPAC Name1-[2-(4-chlorophenyl)-2-oxoethyl]-5-(4-methoxyphenyl)-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one
SMILESCOc1ccc(C2=NCC(=O)N(CC(=O)c3ccc(Cl)cc3)c3sc4c(c32)CCCC4)cc1
InChIInChI=1S/C26H23ClN2O3S/c1-32-19-12-8-17(9-13-19)25-24-20-4-2-3-5-22(20)33-26(24)29(23(31)14-28-25)15-21(30)16-6-10-18(27)11-7-16/h6-13H,2-5,14-15H2,1H3
InChIKeyVRTGRHMDNKHHDR-UHFFFAOYSA-N
XLogP5.36
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.00
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[2-(4-chlorophenyl)-2-oxoethyl]-5-(4-methoxyphenyl)-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)-2-oxoethyl]-5-(4-methoxyphenyl)-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one?
The IUPAC name of 1-[2-(4-chlorophenyl)-2-oxoethyl]-5-(4-methoxyphenyl)-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one (CID 1173752) is 1-[2-(4-chlorophenyl)-2-oxoethyl]-5-(4-methoxyphenyl)-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one.
What is the SMILES notation for 1-[2-(4-chlorophenyl)-2-oxoethyl]-5-(4-methoxyphenyl)-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one?
The canonical SMILES for 1-[2-(4-chlorophenyl)-2-oxoethyl]-5-(4-methoxyphenyl)-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one is COc1ccc(C2=NCC(=O)N(CC(=O)c3ccc(Cl)cc3)c3sc4c(c32)CCCC4)cc1.
What is the InChIKey of 1-[2-(4-chlorophenyl)-2-oxoethyl]-5-(4-methoxyphenyl)-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one?
The InChIKey is VRTGRHMDNKHHDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN2O3S/c1-32-19-12-8-17(9-13-19)25-24-20-4-2-3-5-22(20)33-26(24)29(23(31)14-28-25)15-21(30)16-6-10-18(27)11-7-16/h6-13H,2-5,14-15H2,1H3.
What are the key properties of 1-[2-(4-chlorophenyl)-2-oxoethyl]-5-(4-methoxyphenyl)-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one?
1-[2-(4-chlorophenyl)-2-oxoethyl]-5-(4-methoxyphenyl)-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one has a molecular weight of 479.00 g/mol, XLogP of 5.36, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)-2-oxoethyl]-5-(4-methoxyphenyl)-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one is sourced from PubChem (CID 1173752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).