6,7-dimethyl-1-prop-2-enyl-5-(3,4,5-trimethoxyphenyl)-3H-thieno[2,3-e][1,4]diazepin-2-one

C21H24N2O4S — CID 1169711

IUPAC6,7-dimethyl-1-prop-2-enyl-5-(3,4,5-trimethoxyphenyl)-3H-thieno[2,3-e][1,4]diazepin-2-one
SMILESC=CCN1C(=O)CN=C(c2cc(OC)c(OC)c(OC)c2)c2c1sc(C)c2C
InChIInChI=1S/C21H24N2O4S/c1-7-8-23-17(24)11-22-19(18-12(2)13(3)28-21(18)23)14-9-15(25-4)20(27-6)16(10-14)26-5/h7,9-10H,1,8,11H2,2-6H3
InChIKeyUMHQYMKUCOJGTB-UHFFFAOYSA-N
MW400.50 g/mol
LogP3.76
Rot. Bonds6

About 6,7-dimethyl-1-prop-2-enyl-5-(3,4,5-trimethoxyphenyl)-3H-thieno[2,3-e][1,4]diazepin-2-one

6,7-dimethyl-1-prop-2-enyl-5-(3,4,5-trimethoxyphenyl)-3H-thieno[2,3-e][1,4]diazepin-2-one (PubChem CID 1169711) has the molecular formula C21H24N2O4S and a molecular weight of 400.50 g/mol. Its IUPAC name is 6,7-dimethyl-1-prop-2-enyl-5-(3,4,5-trimethoxyphenyl)-3H-thieno[2,3-e][1,4]diazepin-2-one.

Molecular Properties

Compound Name6,7-dimethyl-1-prop-2-enyl-5-(3,4,5-trimethoxyphenyl)-3H-thieno[2,3-e][1,4]diazepin-2-one
PubChem CID1169711
Molecular FormulaC21H24N2O4S
Molecular Weight400.50 g/mol
Exact Mass400.15
IUPAC Name6,7-dimethyl-1-prop-2-enyl-5-(3,4,5-trimethoxyphenyl)-3H-thieno[2,3-e][1,4]diazepin-2-one
SMILESC=CCN1C(=O)CN=C(c2cc(OC)c(OC)c(OC)c2)c2c1sc(C)c2C
InChIInChI=1S/C21H24N2O4S/c1-7-8-23-17(24)11-22-19(18-12(2)13(3)28-21(18)23)14-9-15(25-4)20(27-6)16(10-14)26-5/h7,9-10H,1,8,11H2,2-6H3
InChIKeyUMHQYMKUCOJGTB-UHFFFAOYSA-N
XLogP3.76
TPSA60.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6,7-dimethyl-1-prop-2-enyl-5-(3,4,5-trimethoxyphenyl)-3H-thieno[2,3-e][1,4]diazepin-2-one?
The IUPAC name of 6,7-dimethyl-1-prop-2-enyl-5-(3,4,5-trimethoxyphenyl)-3H-thieno[2,3-e][1,4]diazepin-2-one (CID 1169711) is 6,7-dimethyl-1-prop-2-enyl-5-(3,4,5-trimethoxyphenyl)-3H-thieno[2,3-e][1,4]diazepin-2-one.
What is the SMILES notation for 6,7-dimethyl-1-prop-2-enyl-5-(3,4,5-trimethoxyphenyl)-3H-thieno[2,3-e][1,4]diazepin-2-one?
The canonical SMILES for 6,7-dimethyl-1-prop-2-enyl-5-(3,4,5-trimethoxyphenyl)-3H-thieno[2,3-e][1,4]diazepin-2-one is C=CCN1C(=O)CN=C(c2cc(OC)c(OC)c(OC)c2)c2c1sc(C)c2C.
What is the InChIKey of 6,7-dimethyl-1-prop-2-enyl-5-(3,4,5-trimethoxyphenyl)-3H-thieno[2,3-e][1,4]diazepin-2-one?
The InChIKey is UMHQYMKUCOJGTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4S/c1-7-8-23-17(24)11-22-19(18-12(2)13(3)28-21(18)23)14-9-15(25-4)20(27-6)16(10-14)26-5/h7,9-10H,1,8,11H2,2-6H3.
What are the key properties of 6,7-dimethyl-1-prop-2-enyl-5-(3,4,5-trimethoxyphenyl)-3H-thieno[2,3-e][1,4]diazepin-2-one?
6,7-dimethyl-1-prop-2-enyl-5-(3,4,5-trimethoxyphenyl)-3H-thieno[2,3-e][1,4]diazepin-2-one has a molecular weight of 400.50 g/mol, XLogP of 3.76, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethyl-1-prop-2-enyl-5-(3,4,5-trimethoxyphenyl)-3H-thieno[2,3-e][1,4]diazepin-2-one is sourced from PubChem (CID 1169711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).