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

C14H19ClN2O2S — CID 64964807

IUPAC1-[1-(5-chlorothiophen-2-yl)ethyl]-3-propyl-1,4-diazepane-2,5-dione
SMILESCCCC1NC(=O)CCN(C(C)c2ccc(Cl)s2)C1=O
InChIInChI=1S/C14H19ClN2O2S/c1-3-4-10-14(19)17(8-7-13(18)16-10)9(2)11-5-6-12(15)20-11/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,16,18)
InChIKeyXKIPCNNFKQUKBD-UHFFFAOYSA-N
MW314.84 g/mol
LogP2.98
Rot. Bonds4

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

1-[1-(5-chlorothiophen-2-yl)ethyl]-3-propyl-1,4-diazepane-2,5-dione (PubChem CID 64964807) has the molecular formula C14H19ClN2O2S and a molecular weight of 314.84 g/mol. Its IUPAC name is 1-[1-(5-chlorothiophen-2-yl)ethyl]-3-propyl-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name1-[1-(5-chlorothiophen-2-yl)ethyl]-3-propyl-1,4-diazepane-2,5-dione
PubChem CID64964807
Molecular FormulaC14H19ClN2O2S
Molecular Weight314.84 g/mol
Exact Mass314.09
IUPAC Name1-[1-(5-chlorothiophen-2-yl)ethyl]-3-propyl-1,4-diazepane-2,5-dione
SMILESCCCC1NC(=O)CCN(C(C)c2ccc(Cl)s2)C1=O
InChIInChI=1S/C14H19ClN2O2S/c1-3-4-10-14(19)17(8-7-13(18)16-10)9(2)11-5-6-12(15)20-11/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,16,18)
InChIKeyXKIPCNNFKQUKBD-UHFFFAOYSA-N
XLogP2.98
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.84
LogP ≤ 52.98
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-propyl-1,4-diazepane-2,5-dione?
The IUPAC name of 1-[1-(5-chlorothiophen-2-yl)ethyl]-3-propyl-1,4-diazepane-2,5-dione (CID 64964807) is 1-[1-(5-chlorothiophen-2-yl)ethyl]-3-propyl-1,4-diazepane-2,5-dione.
What is the SMILES notation for 1-[1-(5-chlorothiophen-2-yl)ethyl]-3-propyl-1,4-diazepane-2,5-dione?
The canonical SMILES for 1-[1-(5-chlorothiophen-2-yl)ethyl]-3-propyl-1,4-diazepane-2,5-dione is CCCC1NC(=O)CCN(C(C)c2ccc(Cl)s2)C1=O.
What is the InChIKey of 1-[1-(5-chlorothiophen-2-yl)ethyl]-3-propyl-1,4-diazepane-2,5-dione?
The InChIKey is XKIPCNNFKQUKBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O2S/c1-3-4-10-14(19)17(8-7-13(18)16-10)9(2)11-5-6-12(15)20-11/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,16,18).
What are the key properties of 1-[1-(5-chlorothiophen-2-yl)ethyl]-3-propyl-1,4-diazepane-2,5-dione?
1-[1-(5-chlorothiophen-2-yl)ethyl]-3-propyl-1,4-diazepane-2,5-dione has a molecular weight of 314.84 g/mol, XLogP of 2.98, 4 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-propyl-1,4-diazepane-2,5-dione is sourced from PubChem (CID 64964807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).