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

C23H28N3O2S+ — CID 7721711

IUPAC1-(2-morpholin-4-ium-4-ylethyl)-5-phenyl-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one
SMILESO=C1CN=C(c2ccccc2)c2c(sc3c2CCCC3)N1CC[NH+]1CCOCC1
InChIInChI=1S/C23H27N3O2S/c27-20-16-24-22(17-6-2-1-3-7-17)21-18-8-4-5-9-19(18)29-23(21)26(20)11-10-25-12-14-28-15-13-25/h1-3,6-7H,4-5,8-16H2/p+1
InChIKeyBUEDOGVZRDEMOK-UHFFFAOYSA-O
MW410.56 g/mol
LogP1.73
Rot. Bonds4

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

1-(2-morpholin-4-ium-4-ylethyl)-5-phenyl-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one (PubChem CID 7721711) has the molecular formula C23H28N3O2S+ and a molecular weight of 410.56 g/mol. Its IUPAC name is 1-(2-morpholin-4-ium-4-ylethyl)-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-ium-4-ylethyl)-5-phenyl-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one
PubChem CID7721711
Molecular FormulaC23H28N3O2S+
Molecular Weight410.56 g/mol
Exact Mass410.19
IUPAC Name1-(2-morpholin-4-ium-4-ylethyl)-5-phenyl-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one
SMILESO=C1CN=C(c2ccccc2)c2c(sc3c2CCCC3)N1CC[NH+]1CCOCC1
InChIInChI=1S/C23H27N3O2S/c27-20-16-24-22(17-6-2-1-3-7-17)21-18-8-4-5-9-19(18)29-23(21)26(20)11-10-25-12-14-28-15-13-25/h1-3,6-7H,4-5,8-16H2/p+1
InChIKeyBUEDOGVZRDEMOK-UHFFFAOYSA-O
XLogP1.73
TPSA46.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.56
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(2-morpholin-4-ium-4-ylethyl)-5-phenyl-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one with MolForge

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Related Compounds

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
methyl 2-(10-oxo-13-phenyl-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-trien-9-yl)acetate
CID 3742037
9-(2-oxo-2-piperidin-1-ylethyl)-13-phenyl-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-trien-10-one
CID 3170573
5-(4-tert-butylphenyl)-1-(2-piperidin-1-ylethyl)-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one
CID 3187998
5-(4-methylphenyl)-1-[2-(4-methylphenyl)-2-oxoethyl]-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one
CID 1169696
6,7-dimethyl-5-(4-methylphenyl)-1-(2-piperidin-1-ium-1-ylethyl)-3H-thieno[2,3-e][1,4]diazepin-2-one
CID 6972447
5-(4-methoxyphenyl)-1-prop-2-enyl-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one
CID 1169715
13-(4-methylphenyl)-9-(2-oxo-2-piperidin-1-ylethyl)-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-trien-10-one
CID 3170579
2-[13-(2-methylphenyl)-10-oxo-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-trien-9-yl]acetonitrile
CID 862833
1-[2-(4-methoxyphenyl)-2-oxoethyl]-5-(3-methylphenyl)-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one
CID 1169730
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
6-(2-morpholin-4-ium-4-ylethyl)-4-(2-phenylethyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-3,5-dione
CID 2041193

Frequently Asked Questions

What is the IUPAC name of 1-(2-morpholin-4-ium-4-ylethyl)-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-ium-4-ylethyl)-5-phenyl-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one (CID 7721711) is 1-(2-morpholin-4-ium-4-ylethyl)-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-ium-4-ylethyl)-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-ium-4-ylethyl)-5-phenyl-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one is O=C1CN=C(c2ccccc2)c2c(sc3c2CCCC3)N1CC[NH+]1CCOCC1.
What is the InChIKey of 1-(2-morpholin-4-ium-4-ylethyl)-5-phenyl-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one?
The InChIKey is BUEDOGVZRDEMOK-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H27N3O2S/c27-20-16-24-22(17-6-2-1-3-7-17)21-18-8-4-5-9-19(18)29-23(21)26(20)11-10-25-12-14-28-15-13-25/h1-3,6-7H,4-5,8-16H2/p+1.
What are the key properties of 1-(2-morpholin-4-ium-4-ylethyl)-5-phenyl-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one?
1-(2-morpholin-4-ium-4-ylethyl)-5-phenyl-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one has a molecular weight of 410.56 g/mol, XLogP of 1.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-morpholin-4-ium-4-ylethyl)-5-phenyl-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one is sourced from PubChem (CID 7721711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).