6H-thiepino[2,3-c]pyrrole

C8H7NS — CID 152520438

IUPAC6H-thiepino[2,3-c]pyrrole
SMILESC1=CSC2=C(C=C1)CN=C2
InChIInChI=1S/C8H7NS/c1-2-4-10-8-6-9-5-7(8)3-1/h1-4,6H,5H2
InChIKeyYHKGLONLQYORLO-UHFFFAOYSA-N
MW149.22 g/mol
LogP2.14
Rot. Bonds

About 6H-thiepino[2,3-c]pyrrole

6H-thiepino[2,3-c]pyrrole (PubChem CID 152520438) has the molecular formula C8H7NS and a molecular weight of 149.22 g/mol. Its IUPAC name is 6H-thiepino[2,3-c]pyrrole.

Molecular Properties

Compound Name6H-thiepino[2,3-c]pyrrole
PubChem CID152520438
Molecular FormulaC8H7NS
Molecular Weight149.22 g/mol
Exact Mass149.03
IUPAC Name6H-thiepino[2,3-c]pyrrole
SMILESC1=CSC2=C(C=C1)CN=C2
InChIInChI=1S/C8H7NS/c1-2-4-10-8-6-9-5-7(8)3-1/h1-4,6H,5H2
InChIKeyYHKGLONLQYORLO-UHFFFAOYSA-N
XLogP2.14
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.22
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6H-thiepino[2,3-c]pyrrole?
The IUPAC name of 6H-thiepino[2,3-c]pyrrole (CID 152520438) is 6H-thiepino[2,3-c]pyrrole.
What is the SMILES notation for 6H-thiepino[2,3-c]pyrrole?
The canonical SMILES for 6H-thiepino[2,3-c]pyrrole is C1=CSC2=C(C=C1)CN=C2.
What is the InChIKey of 6H-thiepino[2,3-c]pyrrole?
The InChIKey is YHKGLONLQYORLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NS/c1-2-4-10-8-6-9-5-7(8)3-1/h1-4,6H,5H2.
What are the key properties of 6H-thiepino[2,3-c]pyrrole?
6H-thiepino[2,3-c]pyrrole has a molecular weight of 149.22 g/mol, XLogP of 2.14, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6H-thiepino[2,3-c]pyrrole is sourced from PubChem (CID 152520438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).