1-[1-(5-chlorothiophen-2-yl)ethyl]-3-methyl-1,4-diazepane-2,5-dione

C12H15ClN2O2S — CID 64964973

IUPAC1-[1-(5-chlorothiophen-2-yl)ethyl]-3-methyl-1,4-diazepane-2,5-dione
SMILESCC1NC(=O)CCN(C(C)c2ccc(Cl)s2)C1=O
InChIInChI=1S/C12H15ClN2O2S/c1-7-12(17)15(6-5-11(16)14-7)8(2)9-3-4-10(13)18-9/h3-4,7-8H,5-6H2,1-2H3,(H,14,16)
InChIKeyXRBJUZXDORCNRP-UHFFFAOYSA-N
MW286.78 g/mol
LogP2.20
Rot. Bonds2

About 1-[1-(5-chlorothiophen-2-yl)ethyl]-3-methyl-1,4-diazepane-2,5-dione

1-[1-(5-chlorothiophen-2-yl)ethyl]-3-methyl-1,4-diazepane-2,5-dione (PubChem CID 64964973) has the molecular formula C12H15ClN2O2S and a molecular weight of 286.78 g/mol. Its IUPAC name is 1-[1-(5-chlorothiophen-2-yl)ethyl]-3-methyl-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name1-[1-(5-chlorothiophen-2-yl)ethyl]-3-methyl-1,4-diazepane-2,5-dione
PubChem CID64964973
Molecular FormulaC12H15ClN2O2S
Molecular Weight286.78 g/mol
Exact Mass286.05
IUPAC Name1-[1-(5-chlorothiophen-2-yl)ethyl]-3-methyl-1,4-diazepane-2,5-dione
SMILESCC1NC(=O)CCN(C(C)c2ccc(Cl)s2)C1=O
InChIInChI=1S/C12H15ClN2O2S/c1-7-12(17)15(6-5-11(16)14-7)8(2)9-3-4-10(13)18-9/h3-4,7-8H,5-6H2,1-2H3,(H,14,16)
InChIKeyXRBJUZXDORCNRP-UHFFFAOYSA-N
XLogP2.20
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.78
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(5-chlorothiophen-2-yl)ethyl]-3-methyl-1,4-diazepane-2,5-dione?
The IUPAC name of 1-[1-(5-chlorothiophen-2-yl)ethyl]-3-methyl-1,4-diazepane-2,5-dione (CID 64964973) is 1-[1-(5-chlorothiophen-2-yl)ethyl]-3-methyl-1,4-diazepane-2,5-dione.
What is the SMILES notation for 1-[1-(5-chlorothiophen-2-yl)ethyl]-3-methyl-1,4-diazepane-2,5-dione?
The canonical SMILES for 1-[1-(5-chlorothiophen-2-yl)ethyl]-3-methyl-1,4-diazepane-2,5-dione is CC1NC(=O)CCN(C(C)c2ccc(Cl)s2)C1=O.
What is the InChIKey of 1-[1-(5-chlorothiophen-2-yl)ethyl]-3-methyl-1,4-diazepane-2,5-dione?
The InChIKey is XRBJUZXDORCNRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O2S/c1-7-12(17)15(6-5-11(16)14-7)8(2)9-3-4-10(13)18-9/h3-4,7-8H,5-6H2,1-2H3,(H,14,16).
What are the key properties of 1-[1-(5-chlorothiophen-2-yl)ethyl]-3-methyl-1,4-diazepane-2,5-dione?
1-[1-(5-chlorothiophen-2-yl)ethyl]-3-methyl-1,4-diazepane-2,5-dione has a molecular weight of 286.78 g/mol, XLogP of 2.20, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(5-chlorothiophen-2-yl)ethyl]-3-methyl-1,4-diazepane-2,5-dione is sourced from PubChem (CID 64964973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).