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

C23H25N3O3S — CID 3170599

IUPAC1-(2-morpholin-4-yl-2-oxoethyl)-5-phenyl-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one
SMILESO=C(CN1C(=O)CN=C(c2ccccc2)c2c1sc1c2CCCC1)N1CCOCC1
InChIInChI=1S/C23H25N3O3S/c27-19-14-24-22(16-6-2-1-3-7-16)21-17-8-4-5-9-18(17)30-23(21)26(19)15-20(28)25-10-12-29-13-11-25/h1-3,6-7H,4-5,8-15H2
InChIKeyDBVVRRMUIQUZKG-UHFFFAOYSA-N
MW423.54 g/mol
LogP2.67
Rot. Bonds3

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

1-(2-morpholin-4-yl-2-oxoethyl)-5-phenyl-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one (PubChem CID 3170599) has the molecular formula C23H25N3O3S and a molecular weight of 423.54 g/mol. Its IUPAC name is 1-(2-morpholin-4-yl-2-oxoethyl)-5-phenyl-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one.

Molecular Properties

Compound Name1-(2-morpholin-4-yl-2-oxoethyl)-5-phenyl-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one
PubChem CID3170599
Molecular FormulaC23H25N3O3S
Molecular Weight423.54 g/mol
Exact Mass423.16
IUPAC Name1-(2-morpholin-4-yl-2-oxoethyl)-5-phenyl-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one
SMILESO=C(CN1C(=O)CN=C(c2ccccc2)c2c1sc1c2CCCC1)N1CCOCC1
InChIInChI=1S/C23H25N3O3S/c27-19-14-24-22(16-6-2-1-3-7-16)21-17-8-4-5-9-18(17)30-23(21)26(19)15-20(28)25-10-12-29-13-11-25/h1-3,6-7H,4-5,8-15H2
InChIKeyDBVVRRMUIQUZKG-UHFFFAOYSA-N
XLogP2.67
TPSA62.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-morpholin-4-yl-2-oxoethyl)-5-phenyl-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one?
The IUPAC name of 1-(2-morpholin-4-yl-2-oxoethyl)-5-phenyl-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one (CID 3170599) is 1-(2-morpholin-4-yl-2-oxoethyl)-5-phenyl-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one.
What is the SMILES notation for 1-(2-morpholin-4-yl-2-oxoethyl)-5-phenyl-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one?
The canonical SMILES for 1-(2-morpholin-4-yl-2-oxoethyl)-5-phenyl-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one is O=C(CN1C(=O)CN=C(c2ccccc2)c2c1sc1c2CCCC1)N1CCOCC1.
What is the InChIKey of 1-(2-morpholin-4-yl-2-oxoethyl)-5-phenyl-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one?
The InChIKey is DBVVRRMUIQUZKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O3S/c27-19-14-24-22(16-6-2-1-3-7-16)21-17-8-4-5-9-18(17)30-23(21)26(19)15-20(28)25-10-12-29-13-11-25/h1-3,6-7H,4-5,8-15H2.
What are the key properties of 1-(2-morpholin-4-yl-2-oxoethyl)-5-phenyl-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one?
1-(2-morpholin-4-yl-2-oxoethyl)-5-phenyl-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one has a molecular weight of 423.54 g/mol, XLogP of 2.67, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-morpholin-4-yl-2-oxoethyl)-5-phenyl-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one is sourced from PubChem (CID 3170599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).