3,9a,10,10a-tetrahydro-1H-thieno[3,4-b][1,5]benzodiazepine-7-carboxamide

C12H13N3OS — CID 68752290

IUPAC3,9a,10,10a-tetrahydro-1H-thieno[3,4-b][1,5]benzodiazepine-7-carboxamide
SMILESNC(=O)C1=CC2=NC=C3CSCC3NC2C=C1
InChIInChI=1S/C12H13N3OS/c13-12(16)7-1-2-9-10(3-7)14-4-8-5-17-6-11(8)15-9/h1-4,9,11,15H,5-6H2,(H2,13,16)
InChIKeyNEDMBSMPAQSBHX-UHFFFAOYSA-N
MW247.32 g/mol
LogP0.38
Rot. Bonds1

About 3,9a,10,10a-tetrahydro-1H-thieno[3,4-b][1,5]benzodiazepine-7-carboxamide

3,9a,10,10a-tetrahydro-1H-thieno[3,4-b][1,5]benzodiazepine-7-carboxamide (PubChem CID 68752290) has the molecular formula C12H13N3OS and a molecular weight of 247.32 g/mol. Its IUPAC name is 3,9a,10,10a-tetrahydro-1H-thieno[3,4-b][1,5]benzodiazepine-7-carboxamide.

Molecular Properties

Compound Name3,9a,10,10a-tetrahydro-1H-thieno[3,4-b][1,5]benzodiazepine-7-carboxamide
PubChem CID68752290
Molecular FormulaC12H13N3OS
Molecular Weight247.32 g/mol
Exact Mass247.08
IUPAC Name3,9a,10,10a-tetrahydro-1H-thieno[3,4-b][1,5]benzodiazepine-7-carboxamide
SMILESNC(=O)C1=CC2=NC=C3CSCC3NC2C=C1
InChIInChI=1S/C12H13N3OS/c13-12(16)7-1-2-9-10(3-7)14-4-8-5-17-6-11(8)15-9/h1-4,9,11,15H,5-6H2,(H2,13,16)
InChIKeyNEDMBSMPAQSBHX-UHFFFAOYSA-N
XLogP0.38
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,9a,10,10a-tetrahydro-1H-thieno[3,4-b][1,5]benzodiazepine-7-carboxamide?
The IUPAC name of 3,9a,10,10a-tetrahydro-1H-thieno[3,4-b][1,5]benzodiazepine-7-carboxamide (CID 68752290) is 3,9a,10,10a-tetrahydro-1H-thieno[3,4-b][1,5]benzodiazepine-7-carboxamide.
What is the SMILES notation for 3,9a,10,10a-tetrahydro-1H-thieno[3,4-b][1,5]benzodiazepine-7-carboxamide?
The canonical SMILES for 3,9a,10,10a-tetrahydro-1H-thieno[3,4-b][1,5]benzodiazepine-7-carboxamide is NC(=O)C1=CC2=NC=C3CSCC3NC2C=C1.
What is the InChIKey of 3,9a,10,10a-tetrahydro-1H-thieno[3,4-b][1,5]benzodiazepine-7-carboxamide?
The InChIKey is NEDMBSMPAQSBHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3OS/c13-12(16)7-1-2-9-10(3-7)14-4-8-5-17-6-11(8)15-9/h1-4,9,11,15H,5-6H2,(H2,13,16).
What are the key properties of 3,9a,10,10a-tetrahydro-1H-thieno[3,4-b][1,5]benzodiazepine-7-carboxamide?
3,9a,10,10a-tetrahydro-1H-thieno[3,4-b][1,5]benzodiazepine-7-carboxamide has a molecular weight of 247.32 g/mol, XLogP of 0.38, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9a,10,10a-tetrahydro-1H-thieno[3,4-b][1,5]benzodiazepine-7-carboxamide is sourced from PubChem (CID 68752290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).