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

C24H29N3O2S — CID 1173762

IUPAC5-(3-methylphenyl)-1-(2-morpholin-4-ylethyl)-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one
SMILESCc1cccc(C2=NCC(=O)N(CCN3CCOCC3)c3sc4c(c32)CCCC4)c1
InChIInChI=1S/C24H29N3O2S/c1-17-5-4-6-18(15-17)23-22-19-7-2-3-8-20(19)30-24(22)27(21(28)16-25-23)10-9-26-11-13-29-14-12-26/h4-6,15H,2-3,7-14,16H2,1H3
InChIKeyLACAFZYAPPTELX-UHFFFAOYSA-N
MW423.58 g/mol
LogP3.45
Rot. Bonds4

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

5-(3-methylphenyl)-1-(2-morpholin-4-ylethyl)-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one (PubChem CID 1173762) has the molecular formula C24H29N3O2S and a molecular weight of 423.58 g/mol. Its IUPAC name is 5-(3-methylphenyl)-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-(3-methylphenyl)-1-(2-morpholin-4-ylethyl)-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one
PubChem CID1173762
Molecular FormulaC24H29N3O2S
Molecular Weight423.58 g/mol
Exact Mass423.20
IUPAC Name5-(3-methylphenyl)-1-(2-morpholin-4-ylethyl)-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one
SMILESCc1cccc(C2=NCC(=O)N(CCN3CCOCC3)c3sc4c(c32)CCCC4)c1
InChIInChI=1S/C24H29N3O2S/c1-17-5-4-6-18(15-17)23-22-19-7-2-3-8-20(19)30-24(22)27(21(28)16-25-23)10-9-26-11-13-29-14-12-26/h4-6,15H,2-3,7-14,16H2,1H3
InChIKeyLACAFZYAPPTELX-UHFFFAOYSA-N
XLogP3.45
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.58
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(3-methylphenyl)-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-(3-methylphenyl)-1-(2-morpholin-4-ylethyl)-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one (CID 1173762) is 5-(3-methylphenyl)-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-(3-methylphenyl)-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-(3-methylphenyl)-1-(2-morpholin-4-ylethyl)-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one is Cc1cccc(C2=NCC(=O)N(CCN3CCOCC3)c3sc4c(c32)CCCC4)c1.
What is the InChIKey of 5-(3-methylphenyl)-1-(2-morpholin-4-ylethyl)-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one?
The InChIKey is LACAFZYAPPTELX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O2S/c1-17-5-4-6-18(15-17)23-22-19-7-2-3-8-20(19)30-24(22)27(21(28)16-25-23)10-9-26-11-13-29-14-12-26/h4-6,15H,2-3,7-14,16H2,1H3.
What are the key properties of 5-(3-methylphenyl)-1-(2-morpholin-4-ylethyl)-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one?
5-(3-methylphenyl)-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 423.58 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methylphenyl)-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 1173762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).