6,7-dimethyl-5-(4-methylphenyl)-1-(2-morpholin-4-ylethyl)-3H-thieno[2,3-e][1,4]diazepin-2-one

C22H27N3O2S — CID 1173700

IUPAC6,7-dimethyl-5-(4-methylphenyl)-1-(2-morpholin-4-ylethyl)-3H-thieno[2,3-e][1,4]diazepin-2-one
SMILESCc1ccc(C2=NCC(=O)N(CCN3CCOCC3)c3sc(C)c(C)c32)cc1
InChIInChI=1S/C22H27N3O2S/c1-15-4-6-18(7-5-15)21-20-16(2)17(3)28-22(20)25(19(26)14-23-21)9-8-24-10-12-27-13-11-24/h4-7H,8-14H2,1-3H3
InChIKeyNPKCBVOHKBWYOV-UHFFFAOYSA-N
MW397.54 g/mol
LogP3.19
Rot. Bonds4

About 6,7-dimethyl-5-(4-methylphenyl)-1-(2-morpholin-4-ylethyl)-3H-thieno[2,3-e][1,4]diazepin-2-one

6,7-dimethyl-5-(4-methylphenyl)-1-(2-morpholin-4-ylethyl)-3H-thieno[2,3-e][1,4]diazepin-2-one (PubChem CID 1173700) has the molecular formula C22H27N3O2S and a molecular weight of 397.54 g/mol. Its IUPAC name is 6,7-dimethyl-5-(4-methylphenyl)-1-(2-morpholin-4-ylethyl)-3H-thieno[2,3-e][1,4]diazepin-2-one.

Molecular Properties

Compound Name6,7-dimethyl-5-(4-methylphenyl)-1-(2-morpholin-4-ylethyl)-3H-thieno[2,3-e][1,4]diazepin-2-one
PubChem CID1173700
Molecular FormulaC22H27N3O2S
Molecular Weight397.54 g/mol
Exact Mass397.18
IUPAC Name6,7-dimethyl-5-(4-methylphenyl)-1-(2-morpholin-4-ylethyl)-3H-thieno[2,3-e][1,4]diazepin-2-one
SMILESCc1ccc(C2=NCC(=O)N(CCN3CCOCC3)c3sc(C)c(C)c32)cc1
InChIInChI=1S/C22H27N3O2S/c1-15-4-6-18(7-5-15)21-20-16(2)17(3)28-22(20)25(19(26)14-23-21)9-8-24-10-12-27-13-11-24/h4-7H,8-14H2,1-3H3
InChIKeyNPKCBVOHKBWYOV-UHFFFAOYSA-N
XLogP3.19
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.54
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6,7-dimethyl-5-(4-methylphenyl)-1-(2-morpholin-4-ylethyl)-3H-thieno[2,3-e][1,4]diazepin-2-one?
The IUPAC name of 6,7-dimethyl-5-(4-methylphenyl)-1-(2-morpholin-4-ylethyl)-3H-thieno[2,3-e][1,4]diazepin-2-one (CID 1173700) is 6,7-dimethyl-5-(4-methylphenyl)-1-(2-morpholin-4-ylethyl)-3H-thieno[2,3-e][1,4]diazepin-2-one.
What is the SMILES notation for 6,7-dimethyl-5-(4-methylphenyl)-1-(2-morpholin-4-ylethyl)-3H-thieno[2,3-e][1,4]diazepin-2-one?
The canonical SMILES for 6,7-dimethyl-5-(4-methylphenyl)-1-(2-morpholin-4-ylethyl)-3H-thieno[2,3-e][1,4]diazepin-2-one is Cc1ccc(C2=NCC(=O)N(CCN3CCOCC3)c3sc(C)c(C)c32)cc1.
What is the InChIKey of 6,7-dimethyl-5-(4-methylphenyl)-1-(2-morpholin-4-ylethyl)-3H-thieno[2,3-e][1,4]diazepin-2-one?
The InChIKey is NPKCBVOHKBWYOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O2S/c1-15-4-6-18(7-5-15)21-20-16(2)17(3)28-22(20)25(19(26)14-23-21)9-8-24-10-12-27-13-11-24/h4-7H,8-14H2,1-3H3.
What are the key properties of 6,7-dimethyl-5-(4-methylphenyl)-1-(2-morpholin-4-ylethyl)-3H-thieno[2,3-e][1,4]diazepin-2-one?
6,7-dimethyl-5-(4-methylphenyl)-1-(2-morpholin-4-ylethyl)-3H-thieno[2,3-e][1,4]diazepin-2-one has a molecular weight of 397.54 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethyl-5-(4-methylphenyl)-1-(2-morpholin-4-ylethyl)-3H-thieno[2,3-e][1,4]diazepin-2-one is sourced from PubChem (CID 1173700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).