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

C23H26ClN3O2S — CID 1173764

IUPAC5-(4-chlorophenyl)-1-(2-morpholin-4-ylethyl)-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one
SMILESO=C1CN=C(c2ccc(Cl)cc2)c2c(sc3c2CCCC3)N1CCN1CCOCC1
InChIInChI=1S/C23H26ClN3O2S/c24-17-7-5-16(6-8-17)22-21-18-3-1-2-4-19(18)30-23(21)27(20(28)15-25-22)10-9-26-11-13-29-14-12-26/h5-8H,1-4,9-15H2
InChIKeyGTONCDALJGXHSL-UHFFFAOYSA-N
MW444.00 g/mol
LogP3.80
Rot. Bonds4

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

5-(4-chlorophenyl)-1-(2-morpholin-4-ylethyl)-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one (PubChem CID 1173764) has the molecular formula C23H26ClN3O2S and a molecular weight of 444.00 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-1-(2-morpholin-4-ylethyl)-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one.

Molecular Properties

Compound Name5-(4-chlorophenyl)-1-(2-morpholin-4-ylethyl)-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one
PubChem CID1173764
Molecular FormulaC23H26ClN3O2S
Molecular Weight444.00 g/mol
Exact Mass443.14
IUPAC Name5-(4-chlorophenyl)-1-(2-morpholin-4-ylethyl)-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one
SMILESO=C1CN=C(c2ccc(Cl)cc2)c2c(sc3c2CCCC3)N1CCN1CCOCC1
InChIInChI=1S/C23H26ClN3O2S/c24-17-7-5-16(6-8-17)22-21-18-3-1-2-4-19(18)30-23(21)27(20(28)15-25-22)10-9-26-11-13-29-14-12-26/h5-8H,1-4,9-15H2
InChIKeyGTONCDALJGXHSL-UHFFFAOYSA-N
XLogP3.80
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.00
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-1-(2-morpholin-4-ylethyl)-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one?
The IUPAC name of 5-(4-chlorophenyl)-1-(2-morpholin-4-ylethyl)-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one (CID 1173764) is 5-(4-chlorophenyl)-1-(2-morpholin-4-ylethyl)-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one.
What is the SMILES notation for 5-(4-chlorophenyl)-1-(2-morpholin-4-ylethyl)-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one?
The canonical SMILES for 5-(4-chlorophenyl)-1-(2-morpholin-4-ylethyl)-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one is O=C1CN=C(c2ccc(Cl)cc2)c2c(sc3c2CCCC3)N1CCN1CCOCC1.
What is the InChIKey of 5-(4-chlorophenyl)-1-(2-morpholin-4-ylethyl)-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one?
The InChIKey is GTONCDALJGXHSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN3O2S/c24-17-7-5-16(6-8-17)22-21-18-3-1-2-4-19(18)30-23(21)27(20(28)15-25-22)10-9-26-11-13-29-14-12-26/h5-8H,1-4,9-15H2.
What are the key properties of 5-(4-chlorophenyl)-1-(2-morpholin-4-ylethyl)-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one?
5-(4-chlorophenyl)-1-(2-morpholin-4-ylethyl)-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one has a molecular weight of 444.00 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-1-(2-morpholin-4-ylethyl)-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one is sourced from PubChem (CID 1173764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).