4-(5-chlorothiophen-2-yl)-6-methyl-1,4-diazepan-5-one

C10H13ClN2OS — CID 115100369

IUPAC4-(5-chlorothiophen-2-yl)-6-methyl-1,4-diazepan-5-one
SMILESCC1CNCCN(c2ccc(Cl)s2)C1=O
InChIInChI=1S/C10H13ClN2OS/c1-7-6-12-4-5-13(10(7)14)9-3-2-8(11)15-9/h2-3,7,12H,4-6H2,1H3
InChIKeyVUCNHEGWSMTZAN-UHFFFAOYSA-N
MW244.75 g/mol
LogP1.97
Rot. Bonds1

About 4-(5-chlorothiophen-2-yl)-6-methyl-1,4-diazepan-5-one

4-(5-chlorothiophen-2-yl)-6-methyl-1,4-diazepan-5-one (PubChem CID 115100369) has the molecular formula C10H13ClN2OS and a molecular weight of 244.75 g/mol. Its IUPAC name is 4-(5-chlorothiophen-2-yl)-6-methyl-1,4-diazepan-5-one.

Molecular Properties

Compound Name4-(5-chlorothiophen-2-yl)-6-methyl-1,4-diazepan-5-one
PubChem CID115100369
Molecular FormulaC10H13ClN2OS
Molecular Weight244.75 g/mol
Exact Mass244.04
IUPAC Name4-(5-chlorothiophen-2-yl)-6-methyl-1,4-diazepan-5-one
SMILESCC1CNCCN(c2ccc(Cl)s2)C1=O
InChIInChI=1S/C10H13ClN2OS/c1-7-6-12-4-5-13(10(7)14)9-3-2-8(11)15-9/h2-3,7,12H,4-6H2,1H3
InChIKeyVUCNHEGWSMTZAN-UHFFFAOYSA-N
XLogP1.97
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.75
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-Chlorothiophen-2-yl)-2-(trifluoromethyl)-1,4-diazepan-5-one
CID 115101570
1-(5-Chlorothiophen-2-yl)-3-(methylamino)pyrrolidin-2-one
CID 53767482
1-(5-Chlorothiophen-2-yl)-1,4-diazepane
CID 80279446
2-Amino-1-[4-(5-chlorothiophen-2-yl)piperazin-1-yl]ethanone
CID 82484285
N-(5-chlorothiophen-2-yl)-2-(methylamino)acetamide
CID 83532442
1-(5-Chlorothiophen-2-yl)piperazin-2-one
CID 83705092
1-(5-Chlorothiophen-2-yl)-3-methylpiperazin-2-one
CID 83711932
1-(5-Chlorothiophen-2-yl)-4-(methylamino)pyrrolidin-2-one
CID 84139510
1-(5-Chlorothiophen-2-yl)-4-(ethylamino)pyrrolidin-2-one
CID 84158387
1-(5-Chlorothiophen-2-yl)-4-(propan-2-ylamino)pyrrolidin-2-one
CID 84183986
3-Amino-1-[4-(5-chlorothiophen-2-yl)piperazin-1-yl]propan-1-one
CID 96669353
6-Methyl-4-thiophen-2-yl-1,4-diazepan-5-one
CID 115100367

Frequently Asked Questions

What is the IUPAC name of 4-(5-chlorothiophen-2-yl)-6-methyl-1,4-diazepan-5-one?
The IUPAC name of 4-(5-chlorothiophen-2-yl)-6-methyl-1,4-diazepan-5-one (CID 115100369) is 4-(5-chlorothiophen-2-yl)-6-methyl-1,4-diazepan-5-one.
What is the SMILES notation for 4-(5-chlorothiophen-2-yl)-6-methyl-1,4-diazepan-5-one?
The canonical SMILES for 4-(5-chlorothiophen-2-yl)-6-methyl-1,4-diazepan-5-one is CC1CNCCN(c2ccc(Cl)s2)C1=O.
What is the InChIKey of 4-(5-chlorothiophen-2-yl)-6-methyl-1,4-diazepan-5-one?
The InChIKey is VUCNHEGWSMTZAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN2OS/c1-7-6-12-4-5-13(10(7)14)9-3-2-8(11)15-9/h2-3,7,12H,4-6H2,1H3.
What are the key properties of 4-(5-chlorothiophen-2-yl)-6-methyl-1,4-diazepan-5-one?
4-(5-chlorothiophen-2-yl)-6-methyl-1,4-diazepan-5-one has a molecular weight of 244.75 g/mol, XLogP of 1.97, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chlorothiophen-2-yl)-6-methyl-1,4-diazepan-5-one is sourced from PubChem (CID 115100369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).