8-(methylamino)-6-thiophen-3-yl-4,5,8,8a-tetrahydro-3aH-thieno[2,3-d]azepin-7-one

C13H16N2OS2 — CID 71094745

IUPAC8-(methylamino)-6-thiophen-3-yl-4,5,8,8a-tetrahydro-3aH-thieno[2,3-d]azepin-7-one
SMILESCNC1C(=O)N(c2ccsc2)CCC2C=CSC21
InChIInChI=1S/C13H16N2OS2/c1-14-11-12-9(3-7-18-12)2-5-15(13(11)16)10-4-6-17-8-10/h3-4,6-9,11-12,14H,2,5H2,1H3
InChIKeyKNGQCIBKDZWVJQ-UHFFFAOYSA-N
MW280.42 g/mol
LogP2.32
Rot. Bonds2

About 8-(methylamino)-6-thiophen-3-yl-4,5,8,8a-tetrahydro-3aH-thieno[2,3-d]azepin-7-one

8-(methylamino)-6-thiophen-3-yl-4,5,8,8a-tetrahydro-3aH-thieno[2,3-d]azepin-7-one (PubChem CID 71094745) has the molecular formula C13H16N2OS2 and a molecular weight of 280.42 g/mol. Its IUPAC name is 8-(methylamino)-6-thiophen-3-yl-4,5,8,8a-tetrahydro-3aH-thieno[2,3-d]azepin-7-one.

Molecular Properties

Compound Name8-(methylamino)-6-thiophen-3-yl-4,5,8,8a-tetrahydro-3aH-thieno[2,3-d]azepin-7-one
PubChem CID71094745
Molecular FormulaC13H16N2OS2
Molecular Weight280.42 g/mol
Exact Mass280.07
IUPAC Name8-(methylamino)-6-thiophen-3-yl-4,5,8,8a-tetrahydro-3aH-thieno[2,3-d]azepin-7-one
SMILESCNC1C(=O)N(c2ccsc2)CCC2C=CSC21
InChIInChI=1S/C13H16N2OS2/c1-14-11-12-9(3-7-18-12)2-5-15(13(11)16)10-4-6-17-8-10/h3-4,6-9,11-12,14H,2,5H2,1H3
InChIKeyKNGQCIBKDZWVJQ-UHFFFAOYSA-N
XLogP2.32
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.42
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-(methylamino)-6-thiophen-3-yl-4,5,8,8a-tetrahydro-3aH-thieno[2,3-d]azepin-7-one?
The IUPAC name of 8-(methylamino)-6-thiophen-3-yl-4,5,8,8a-tetrahydro-3aH-thieno[2,3-d]azepin-7-one (CID 71094745) is 8-(methylamino)-6-thiophen-3-yl-4,5,8,8a-tetrahydro-3aH-thieno[2,3-d]azepin-7-one.
What is the SMILES notation for 8-(methylamino)-6-thiophen-3-yl-4,5,8,8a-tetrahydro-3aH-thieno[2,3-d]azepin-7-one?
The canonical SMILES for 8-(methylamino)-6-thiophen-3-yl-4,5,8,8a-tetrahydro-3aH-thieno[2,3-d]azepin-7-one is CNC1C(=O)N(c2ccsc2)CCC2C=CSC21.
What is the InChIKey of 8-(methylamino)-6-thiophen-3-yl-4,5,8,8a-tetrahydro-3aH-thieno[2,3-d]azepin-7-one?
The InChIKey is KNGQCIBKDZWVJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2OS2/c1-14-11-12-9(3-7-18-12)2-5-15(13(11)16)10-4-6-17-8-10/h3-4,6-9,11-12,14H,2,5H2,1H3.
What are the key properties of 8-(methylamino)-6-thiophen-3-yl-4,5,8,8a-tetrahydro-3aH-thieno[2,3-d]azepin-7-one?
8-(methylamino)-6-thiophen-3-yl-4,5,8,8a-tetrahydro-3aH-thieno[2,3-d]azepin-7-one has a molecular weight of 280.42 g/mol, XLogP of 2.32, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(methylamino)-6-thiophen-3-yl-4,5,8,8a-tetrahydro-3aH-thieno[2,3-d]azepin-7-one is sourced from PubChem (CID 71094745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).