1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]-4-ethyl-1,4-diazepane-6-carboxylic acid

C22H30N2O2S2 — CID 118729908

IUPAC1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]-4-ethyl-1,4-diazepane-6-carboxylic acid
SMILESCCN1CCN(CCC=C(c2sccc2C)c2sccc2C)CC(C(=O)O)C1
InChIInChI=1S/C22H30N2O2S2/c1-4-23-10-11-24(15-18(14-23)22(25)26)9-5-6-19(20-16(2)7-12-27-20)21-17(3)8-13-28-21/h6-8,12-13,18H,4-5,9-11,14-15H2,1-3H3,(H,25,26)
InChIKeyPRRDPNJUFXZHRP-UHFFFAOYSA-N
MW418.63 g/mol
LogP4.59
Rot. Bonds7

About 1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]-4-ethyl-1,4-diazepane-6-carboxylic acid

1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]-4-ethyl-1,4-diazepane-6-carboxylic acid (PubChem CID 118729908) has the molecular formula C22H30N2O2S2 and a molecular weight of 418.63 g/mol. Its IUPAC name is 1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]-4-ethyl-1,4-diazepane-6-carboxylic acid.

Molecular Properties

Compound Name1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]-4-ethyl-1,4-diazepane-6-carboxylic acid
PubChem CID118729908
Molecular FormulaC22H30N2O2S2
Molecular Weight418.63 g/mol
Exact Mass418.17
IUPAC Name1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]-4-ethyl-1,4-diazepane-6-carboxylic acid
SMILESCCN1CCN(CCC=C(c2sccc2C)c2sccc2C)CC(C(=O)O)C1
InChIInChI=1S/C22H30N2O2S2/c1-4-23-10-11-24(15-18(14-23)22(25)26)9-5-6-19(20-16(2)7-12-27-20)21-17(3)8-13-28-21/h6-8,12-13,18H,4-5,9-11,14-15H2,1-3H3,(H,25,26)
InChIKeyPRRDPNJUFXZHRP-UHFFFAOYSA-N
XLogP4.59
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.63
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]-4-ethyl-1,4-diazepane-6-carboxylic acid?
The IUPAC name of 1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]-4-ethyl-1,4-diazepane-6-carboxylic acid (CID 118729908) is 1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]-4-ethyl-1,4-diazepane-6-carboxylic acid.
What is the SMILES notation for 1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]-4-ethyl-1,4-diazepane-6-carboxylic acid?
The canonical SMILES for 1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]-4-ethyl-1,4-diazepane-6-carboxylic acid is CCN1CCN(CCC=C(c2sccc2C)c2sccc2C)CC(C(=O)O)C1.
What is the InChIKey of 1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]-4-ethyl-1,4-diazepane-6-carboxylic acid?
The InChIKey is PRRDPNJUFXZHRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O2S2/c1-4-23-10-11-24(15-18(14-23)22(25)26)9-5-6-19(20-16(2)7-12-27-20)21-17(3)8-13-28-21/h6-8,12-13,18H,4-5,9-11,14-15H2,1-3H3,(H,25,26).
What are the key properties of 1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]-4-ethyl-1,4-diazepane-6-carboxylic acid?
1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]-4-ethyl-1,4-diazepane-6-carboxylic acid has a molecular weight of 418.63 g/mol, XLogP of 4.59, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]-4-ethyl-1,4-diazepane-6-carboxylic acid is sourced from PubChem (CID 118729908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).