[4-(3-methylbutoxy)phenyl]-(5,6,7,8-tetrahydrothieno[3,2-b]azepin-4-yl)methanone

C20H25NO2S — CID 54386957

IUPAC[4-(3-methylbutoxy)phenyl]-(5,6,7,8-tetrahydrothieno[3,2-b]azepin-4-yl)methanone
SMILESCC(C)CCOc1ccc(C(=O)N2CCCCc3sccc32)cc1
InChIInChI=1S/C20H25NO2S/c1-15(2)10-13-23-17-8-6-16(7-9-17)20(22)21-12-4-3-5-19-18(21)11-14-24-19/h6-9,11,14-15H,3-5,10,12-13H2,1-2H3
InChIKeyVDXMTZJCKGRMCB-UHFFFAOYSA-N
MW343.49 g/mol
LogP5.16
Rot. Bonds5

About [4-(3-methylbutoxy)phenyl]-(5,6,7,8-tetrahydrothieno[3,2-b]azepin-4-yl)methanone

[4-(3-methylbutoxy)phenyl]-(5,6,7,8-tetrahydrothieno[3,2-b]azepin-4-yl)methanone (PubChem CID 54386957) has the molecular formula C20H25NO2S and a molecular weight of 343.49 g/mol. Its IUPAC name is [4-(3-methylbutoxy)phenyl]-(5,6,7,8-tetrahydrothieno[3,2-b]azepin-4-yl)methanone.

Molecular Properties

Compound Name[4-(3-methylbutoxy)phenyl]-(5,6,7,8-tetrahydrothieno[3,2-b]azepin-4-yl)methanone
PubChem CID54386957
Molecular FormulaC20H25NO2S
Molecular Weight343.49 g/mol
Exact Mass343.16
IUPAC Name[4-(3-methylbutoxy)phenyl]-(5,6,7,8-tetrahydrothieno[3,2-b]azepin-4-yl)methanone
SMILESCC(C)CCOc1ccc(C(=O)N2CCCCc3sccc32)cc1
InChIInChI=1S/C20H25NO2S/c1-15(2)10-13-23-17-8-6-16(7-9-17)20(22)21-12-4-3-5-19-18(21)11-14-24-19/h6-9,11,14-15H,3-5,10,12-13H2,1-2H3
InChIKeyVDXMTZJCKGRMCB-UHFFFAOYSA-N
XLogP5.16
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.49
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [4-(3-methylbutoxy)phenyl]-(5,6,7,8-tetrahydrothieno[3,2-b]azepin-4-yl)methanone with MolForge

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Related Compounds

phenyl(5,6,7,8-tetrahydrothieno[3,2-b]azepin-4-yl)methanone
CID 140983481
4-hydroxy-N-[4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]benzamide
CID 139709992
azepan-1-yl-[1-[4-(3-methylbutoxy)benzoyl]piperidin-4-yl]methanone
CID 134029878
methyl (2R)-1-[4-(3-methylbutoxy)benzoyl]pyrrolidine-2-carboxylate
CID 908918
N-[4-(3-methylbutoxy)phenyl]-2-[4-(piperidine-1-carbonyl)anilino]acetamide
CID 54841563
4-phenyl-N-[4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]benzamide
CID 139710002
2-(2-amino-2-oxoethoxy)-N-[4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]benzamide
CID 139709947
4-hydroxy-1-[4-(3-methylbutoxy)benzoyl]piperidine-4-carboxylic acid
CID 119251458
4-(3-methylbutoxy)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
CID 5184073
1-[4-(3-methylbutoxy)benzoyl]piperidine-3-carbohydrazide
CID 54793981
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[4-(3-methylbutoxy)phenoxy]ethanone
CID 4732912
[chloro-[[4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]methyl]carbamoyl] (2R)-2-methoxypyrrolidine-2-carboxylate
CID 87956058

Frequently Asked Questions

What is the IUPAC name of [4-(3-methylbutoxy)phenyl]-(5,6,7,8-tetrahydrothieno[3,2-b]azepin-4-yl)methanone?
The IUPAC name of [4-(3-methylbutoxy)phenyl]-(5,6,7,8-tetrahydrothieno[3,2-b]azepin-4-yl)methanone (CID 54386957) is [4-(3-methylbutoxy)phenyl]-(5,6,7,8-tetrahydrothieno[3,2-b]azepin-4-yl)methanone.
What is the SMILES notation for [4-(3-methylbutoxy)phenyl]-(5,6,7,8-tetrahydrothieno[3,2-b]azepin-4-yl)methanone?
The canonical SMILES for [4-(3-methylbutoxy)phenyl]-(5,6,7,8-tetrahydrothieno[3,2-b]azepin-4-yl)methanone is CC(C)CCOc1ccc(C(=O)N2CCCCc3sccc32)cc1.
What is the InChIKey of [4-(3-methylbutoxy)phenyl]-(5,6,7,8-tetrahydrothieno[3,2-b]azepin-4-yl)methanone?
The InChIKey is VDXMTZJCKGRMCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO2S/c1-15(2)10-13-23-17-8-6-16(7-9-17)20(22)21-12-4-3-5-19-18(21)11-14-24-19/h6-9,11,14-15H,3-5,10,12-13H2,1-2H3.
What are the key properties of [4-(3-methylbutoxy)phenyl]-(5,6,7,8-tetrahydrothieno[3,2-b]azepin-4-yl)methanone?
[4-(3-methylbutoxy)phenyl]-(5,6,7,8-tetrahydrothieno[3,2-b]azepin-4-yl)methanone has a molecular weight of 343.49 g/mol, XLogP of 5.16, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-methylbutoxy)phenyl]-(5,6,7,8-tetrahydrothieno[3,2-b]azepin-4-yl)methanone is sourced from PubChem (CID 54386957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).