4-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-7,8-dihydro-6H-thieno[3,2-b]azepin-5-one

C16H17NO2S2 — CID 63748455

IUPAC4-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-7,8-dihydro-6H-thieno[3,2-b]azepin-5-one
SMILESCc1cc(C(=O)CN2C(=O)CCCc3sccc32)c(C)s1
InChIInChI=1S/C16H17NO2S2/c1-10-8-12(11(2)21-10)14(18)9-17-13-6-7-20-15(13)4-3-5-16(17)19/h6-8H,3-5,9H2,1-2H3
InChIKeyDRCNLYSVHCCEMB-UHFFFAOYSA-N
MW319.45 g/mol
LogP3.98
Rot. Bonds3

About 4-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-7,8-dihydro-6H-thieno[3,2-b]azepin-5-one

4-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-7,8-dihydro-6H-thieno[3,2-b]azepin-5-one (PubChem CID 63748455) has the molecular formula C16H17NO2S2 and a molecular weight of 319.45 g/mol. Its IUPAC name is 4-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-7,8-dihydro-6H-thieno[3,2-b]azepin-5-one.

Molecular Properties

Compound Name4-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-7,8-dihydro-6H-thieno[3,2-b]azepin-5-one
PubChem CID63748455
Molecular FormulaC16H17NO2S2
Molecular Weight319.45 g/mol
Exact Mass319.07
IUPAC Name4-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-7,8-dihydro-6H-thieno[3,2-b]azepin-5-one
SMILESCc1cc(C(=O)CN2C(=O)CCCc3sccc32)c(C)s1
InChIInChI=1S/C16H17NO2S2/c1-10-8-12(11(2)21-10)14(18)9-17-13-6-7-20-15(13)4-3-5-16(17)19/h6-8H,3-5,9H2,1-2H3
InChIKeyDRCNLYSVHCCEMB-UHFFFAOYSA-N
XLogP3.98
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-7,8-dihydro-6H-thieno[3,2-b]azepin-5-one?
The IUPAC name of 4-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-7,8-dihydro-6H-thieno[3,2-b]azepin-5-one (CID 63748455) is 4-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-7,8-dihydro-6H-thieno[3,2-b]azepin-5-one.
What is the SMILES notation for 4-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-7,8-dihydro-6H-thieno[3,2-b]azepin-5-one?
The canonical SMILES for 4-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-7,8-dihydro-6H-thieno[3,2-b]azepin-5-one is Cc1cc(C(=O)CN2C(=O)CCCc3sccc32)c(C)s1.
What is the InChIKey of 4-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-7,8-dihydro-6H-thieno[3,2-b]azepin-5-one?
The InChIKey is DRCNLYSVHCCEMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO2S2/c1-10-8-12(11(2)21-10)14(18)9-17-13-6-7-20-15(13)4-3-5-16(17)19/h6-8H,3-5,9H2,1-2H3.
What are the key properties of 4-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-7,8-dihydro-6H-thieno[3,2-b]azepin-5-one?
4-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-7,8-dihydro-6H-thieno[3,2-b]azepin-5-one has a molecular weight of 319.45 g/mol, XLogP of 3.98, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-7,8-dihydro-6H-thieno[3,2-b]azepin-5-one is sourced from PubChem (CID 63748455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).