2-[6,7-dimethyl-2-oxo-5-(3,4,5-trimethoxyphenyl)-3H-thieno[2,3-e][1,4]diazepin-1-yl]-N-(thiophen-2-ylmethyl)acetamide

C25H27N3O5S2 — CID 3187973

IUPAC2-[6,7-dimethyl-2-oxo-5-(3,4,5-trimethoxyphenyl)-3H-thieno[2,3-e][1,4]diazepin-1-yl]-N-(thiophen-2-ylmethyl)acetamide
SMILESCOc1cc(C2=NCC(=O)N(CC(=O)NCc3cccs3)c3sc(C)c(C)c32)cc(OC)c1OC
InChIInChI=1S/C25H27N3O5S2/c1-14-15(2)35-25-22(14)23(16-9-18(31-3)24(33-5)19(10-16)32-4)27-12-21(30)28(25)13-20(29)26-11-17-7-6-8-34-17/h6-10H,11-13H2,1-5H3,(H,26,29)
InChIKeyIZCUTDODVLVPOK-UHFFFAOYSA-N
MW513.64 g/mol
LogP3.95
Rot. Bonds8

About 2-[6,7-dimethyl-2-oxo-5-(3,4,5-trimethoxyphenyl)-3H-thieno[2,3-e][1,4]diazepin-1-yl]-N-(thiophen-2-ylmethyl)acetamide

2-[6,7-dimethyl-2-oxo-5-(3,4,5-trimethoxyphenyl)-3H-thieno[2,3-e][1,4]diazepin-1-yl]-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 3187973) has the molecular formula C25H27N3O5S2 and a molecular weight of 513.64 g/mol. Its IUPAC name is 2-[6,7-dimethyl-2-oxo-5-(3,4,5-trimethoxyphenyl)-3H-thieno[2,3-e][1,4]diazepin-1-yl]-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[6,7-dimethyl-2-oxo-5-(3,4,5-trimethoxyphenyl)-3H-thieno[2,3-e][1,4]diazepin-1-yl]-N-(thiophen-2-ylmethyl)acetamide
PubChem CID3187973
Molecular FormulaC25H27N3O5S2
Molecular Weight513.64 g/mol
Exact Mass513.14
IUPAC Name2-[6,7-dimethyl-2-oxo-5-(3,4,5-trimethoxyphenyl)-3H-thieno[2,3-e][1,4]diazepin-1-yl]-N-(thiophen-2-ylmethyl)acetamide
SMILESCOc1cc(C2=NCC(=O)N(CC(=O)NCc3cccs3)c3sc(C)c(C)c32)cc(OC)c1OC
InChIInChI=1S/C25H27N3O5S2/c1-14-15(2)35-25-22(14)23(16-9-18(31-3)24(33-5)19(10-16)32-4)27-12-21(30)28(25)13-20(29)26-11-17-7-6-8-34-17/h6-10H,11-13H2,1-5H3,(H,26,29)
InChIKeyIZCUTDODVLVPOK-UHFFFAOYSA-N
XLogP3.95
TPSA89.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.64
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[6,7-dimethyl-2-oxo-5-(3,4,5-trimethoxyphenyl)-3H-thieno[2,3-e][1,4]diazepin-1-yl]-N-(thiophen-2-ylmethyl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6,7-dimethyl-2-oxo-5-(3,4,5-trimethoxyphenyl)-3H-thieno[2,3-e][1,4]diazepin-1-yl]-N-(thiophen-2-ylmethyl)acetamide?
The IUPAC name of 2-[6,7-dimethyl-2-oxo-5-(3,4,5-trimethoxyphenyl)-3H-thieno[2,3-e][1,4]diazepin-1-yl]-N-(thiophen-2-ylmethyl)acetamide (CID 3187973) is 2-[6,7-dimethyl-2-oxo-5-(3,4,5-trimethoxyphenyl)-3H-thieno[2,3-e][1,4]diazepin-1-yl]-N-(thiophen-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[6,7-dimethyl-2-oxo-5-(3,4,5-trimethoxyphenyl)-3H-thieno[2,3-e][1,4]diazepin-1-yl]-N-(thiophen-2-ylmethyl)acetamide?
The canonical SMILES for 2-[6,7-dimethyl-2-oxo-5-(3,4,5-trimethoxyphenyl)-3H-thieno[2,3-e][1,4]diazepin-1-yl]-N-(thiophen-2-ylmethyl)acetamide is COc1cc(C2=NCC(=O)N(CC(=O)NCc3cccs3)c3sc(C)c(C)c32)cc(OC)c1OC.
What is the InChIKey of 2-[6,7-dimethyl-2-oxo-5-(3,4,5-trimethoxyphenyl)-3H-thieno[2,3-e][1,4]diazepin-1-yl]-N-(thiophen-2-ylmethyl)acetamide?
The InChIKey is IZCUTDODVLVPOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O5S2/c1-14-15(2)35-25-22(14)23(16-9-18(31-3)24(33-5)19(10-16)32-4)27-12-21(30)28(25)13-20(29)26-11-17-7-6-8-34-17/h6-10H,11-13H2,1-5H3,(H,26,29).
What are the key properties of 2-[6,7-dimethyl-2-oxo-5-(3,4,5-trimethoxyphenyl)-3H-thieno[2,3-e][1,4]diazepin-1-yl]-N-(thiophen-2-ylmethyl)acetamide?
2-[6,7-dimethyl-2-oxo-5-(3,4,5-trimethoxyphenyl)-3H-thieno[2,3-e][1,4]diazepin-1-yl]-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 513.64 g/mol, XLogP of 3.95, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6,7-dimethyl-2-oxo-5-(3,4,5-trimethoxyphenyl)-3H-thieno[2,3-e][1,4]diazepin-1-yl]-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 3187973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).