5-thiophen-2-yl-1,3,6,7,8,9-hexahydro-[1]benzothiolo[2,3-e][1,4]diazepin-2-one

C15H14N2OS2 — CID 135450662

IUPAC5-thiophen-2-yl-1,3,6,7,8,9-hexahydro-[1]benzothiolo[2,3-e][1,4]diazepin-2-one
SMILESO=C1CN=C(c2cccs2)c2c(sc3c2CCCC3)N1
InChIInChI=1S/C15H14N2OS2/c18-12-8-16-14(11-6-3-7-19-11)13-9-4-1-2-5-10(9)20-15(13)17-12/h3,6-7H,1-2,4-5,8H2,(H,17,18)
InChIKeyYJPACONMAPLZSN-UHFFFAOYSA-N
MW302.42 g/mol
LogP3.48
Rot. Bonds1

About 5-thiophen-2-yl-1,3,6,7,8,9-hexahydro-[1]benzothiolo[2,3-e][1,4]diazepin-2-one

5-thiophen-2-yl-1,3,6,7,8,9-hexahydro-[1]benzothiolo[2,3-e][1,4]diazepin-2-one (PubChem CID 135450662) has the molecular formula C15H14N2OS2 and a molecular weight of 302.42 g/mol. Its IUPAC name is 5-thiophen-2-yl-1,3,6,7,8,9-hexahydro-[1]benzothiolo[2,3-e][1,4]diazepin-2-one.

Molecular Properties

Compound Name5-thiophen-2-yl-1,3,6,7,8,9-hexahydro-[1]benzothiolo[2,3-e][1,4]diazepin-2-one
PubChem CID135450662
Molecular FormulaC15H14N2OS2
Molecular Weight302.42 g/mol
Exact Mass302.05
IUPAC Name5-thiophen-2-yl-1,3,6,7,8,9-hexahydro-[1]benzothiolo[2,3-e][1,4]diazepin-2-one
SMILESO=C1CN=C(c2cccs2)c2c(sc3c2CCCC3)N1
InChIInChI=1S/C15H14N2OS2/c18-12-8-16-14(11-6-3-7-19-11)13-9-4-1-2-5-10(9)20-15(13)17-12/h3,6-7H,1-2,4-5,8H2,(H,17,18)
InChIKeyYJPACONMAPLZSN-UHFFFAOYSA-N
XLogP3.48
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-thiophen-2-yl-1,3,6,7,8,9-hexahydro-[1]benzothiolo[2,3-e][1,4]diazepin-2-one?
The IUPAC name of 5-thiophen-2-yl-1,3,6,7,8,9-hexahydro-[1]benzothiolo[2,3-e][1,4]diazepin-2-one (CID 135450662) is 5-thiophen-2-yl-1,3,6,7,8,9-hexahydro-[1]benzothiolo[2,3-e][1,4]diazepin-2-one.
What is the SMILES notation for 5-thiophen-2-yl-1,3,6,7,8,9-hexahydro-[1]benzothiolo[2,3-e][1,4]diazepin-2-one?
The canonical SMILES for 5-thiophen-2-yl-1,3,6,7,8,9-hexahydro-[1]benzothiolo[2,3-e][1,4]diazepin-2-one is O=C1CN=C(c2cccs2)c2c(sc3c2CCCC3)N1.
What is the InChIKey of 5-thiophen-2-yl-1,3,6,7,8,9-hexahydro-[1]benzothiolo[2,3-e][1,4]diazepin-2-one?
The InChIKey is YJPACONMAPLZSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2OS2/c18-12-8-16-14(11-6-3-7-19-11)13-9-4-1-2-5-10(9)20-15(13)17-12/h3,6-7H,1-2,4-5,8H2,(H,17,18).
What are the key properties of 5-thiophen-2-yl-1,3,6,7,8,9-hexahydro-[1]benzothiolo[2,3-e][1,4]diazepin-2-one?
5-thiophen-2-yl-1,3,6,7,8,9-hexahydro-[1]benzothiolo[2,3-e][1,4]diazepin-2-one has a molecular weight of 302.42 g/mol, XLogP of 3.48, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-thiophen-2-yl-1,3,6,7,8,9-hexahydro-[1]benzothiolo[2,3-e][1,4]diazepin-2-one is sourced from PubChem (CID 135450662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).