1-[(5-chlorothiophen-2-yl)methyl]-3,3,7-trimethyl-1,4-diazepane-2,5-dione

C13H17ClN2O2S — CID 64883397

IUPAC1-[(5-chlorothiophen-2-yl)methyl]-3,3,7-trimethyl-1,4-diazepane-2,5-dione
SMILESCC1CC(=O)NC(C)(C)C(=O)N1Cc1ccc(Cl)s1
InChIInChI=1S/C13H17ClN2O2S/c1-8-6-11(17)15-13(2,3)12(18)16(8)7-9-4-5-10(14)19-9/h4-5,8H,6-7H2,1-3H3,(H,15,17)
InChIKeyKINHTSVJMGAQKO-UHFFFAOYSA-N
MW300.81 g/mol
LogP2.42
Rot. Bonds2

About 1-[(5-chlorothiophen-2-yl)methyl]-3,3,7-trimethyl-1,4-diazepane-2,5-dione

1-[(5-chlorothiophen-2-yl)methyl]-3,3,7-trimethyl-1,4-diazepane-2,5-dione (PubChem CID 64883397) has the molecular formula C13H17ClN2O2S and a molecular weight of 300.81 g/mol. Its IUPAC name is 1-[(5-chlorothiophen-2-yl)methyl]-3,3,7-trimethyl-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name1-[(5-chlorothiophen-2-yl)methyl]-3,3,7-trimethyl-1,4-diazepane-2,5-dione
PubChem CID64883397
Molecular FormulaC13H17ClN2O2S
Molecular Weight300.81 g/mol
Exact Mass300.07
IUPAC Name1-[(5-chlorothiophen-2-yl)methyl]-3,3,7-trimethyl-1,4-diazepane-2,5-dione
SMILESCC1CC(=O)NC(C)(C)C(=O)N1Cc1ccc(Cl)s1
InChIInChI=1S/C13H17ClN2O2S/c1-8-6-11(17)15-13(2,3)12(18)16(8)7-9-4-5-10(14)19-9/h4-5,8H,6-7H2,1-3H3,(H,15,17)
InChIKeyKINHTSVJMGAQKO-UHFFFAOYSA-N
XLogP2.42
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.81
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-chlorothiophen-2-yl)methyl]-3,3,7-trimethyl-1,4-diazepane-2,5-dione?
The IUPAC name of 1-[(5-chlorothiophen-2-yl)methyl]-3,3,7-trimethyl-1,4-diazepane-2,5-dione (CID 64883397) is 1-[(5-chlorothiophen-2-yl)methyl]-3,3,7-trimethyl-1,4-diazepane-2,5-dione.
What is the SMILES notation for 1-[(5-chlorothiophen-2-yl)methyl]-3,3,7-trimethyl-1,4-diazepane-2,5-dione?
The canonical SMILES for 1-[(5-chlorothiophen-2-yl)methyl]-3,3,7-trimethyl-1,4-diazepane-2,5-dione is CC1CC(=O)NC(C)(C)C(=O)N1Cc1ccc(Cl)s1.
What is the InChIKey of 1-[(5-chlorothiophen-2-yl)methyl]-3,3,7-trimethyl-1,4-diazepane-2,5-dione?
The InChIKey is KINHTSVJMGAQKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O2S/c1-8-6-11(17)15-13(2,3)12(18)16(8)7-9-4-5-10(14)19-9/h4-5,8H,6-7H2,1-3H3,(H,15,17).
What are the key properties of 1-[(5-chlorothiophen-2-yl)methyl]-3,3,7-trimethyl-1,4-diazepane-2,5-dione?
1-[(5-chlorothiophen-2-yl)methyl]-3,3,7-trimethyl-1,4-diazepane-2,5-dione has a molecular weight of 300.81 g/mol, XLogP of 2.42, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chlorothiophen-2-yl)methyl]-3,3,7-trimethyl-1,4-diazepane-2,5-dione is sourced from PubChem (CID 64883397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).