4-[5-(4-hydroxybut-1-ynyl)thiophene-3-carbonyl]-1-methyl-1,4-diazepan-2-one

C15H18N2O3S — CID 102891752

IUPAC4-[5-(4-hydroxybut-1-ynyl)thiophene-3-carbonyl]-1-methyl-1,4-diazepan-2-one
SMILESCN1CCCN(C(=O)c2csc(C#CCCO)c2)CC1=O
InChIInChI=1S/C15H18N2O3S/c1-16-6-4-7-17(10-14(16)19)15(20)12-9-13(21-11-12)5-2-3-8-18/h9,11,18H,3-4,6-8,10H2,1H3
InChIKeySEULDOZYBSBQEV-UHFFFAOYSA-N
MW306.39 g/mol
LogP0.79
Rot. Bonds2

About 4-[5-(4-hydroxybut-1-ynyl)thiophene-3-carbonyl]-1-methyl-1,4-diazepan-2-one

4-[5-(4-hydroxybut-1-ynyl)thiophene-3-carbonyl]-1-methyl-1,4-diazepan-2-one (PubChem CID 102891752) has the molecular formula C15H18N2O3S and a molecular weight of 306.39 g/mol. Its IUPAC name is 4-[5-(4-hydroxybut-1-ynyl)thiophene-3-carbonyl]-1-methyl-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-[5-(4-hydroxybut-1-ynyl)thiophene-3-carbonyl]-1-methyl-1,4-diazepan-2-one
PubChem CID102891752
Molecular FormulaC15H18N2O3S
Molecular Weight306.39 g/mol
Exact Mass306.10
IUPAC Name4-[5-(4-hydroxybut-1-ynyl)thiophene-3-carbonyl]-1-methyl-1,4-diazepan-2-one
SMILESCN1CCCN(C(=O)c2csc(C#CCCO)c2)CC1=O
InChIInChI=1S/C15H18N2O3S/c1-16-6-4-7-17(10-14(16)19)15(20)12-9-13(21-11-12)5-2-3-8-18/h9,11,18H,3-4,6-8,10H2,1H3
InChIKeySEULDOZYBSBQEV-UHFFFAOYSA-N
XLogP0.79
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-hydroxybut-1-ynyl)thiophene-3-carbonyl]-1-methyl-1,4-diazepan-2-one?
The IUPAC name of 4-[5-(4-hydroxybut-1-ynyl)thiophene-3-carbonyl]-1-methyl-1,4-diazepan-2-one (CID 102891752) is 4-[5-(4-hydroxybut-1-ynyl)thiophene-3-carbonyl]-1-methyl-1,4-diazepan-2-one.
What is the SMILES notation for 4-[5-(4-hydroxybut-1-ynyl)thiophene-3-carbonyl]-1-methyl-1,4-diazepan-2-one?
The canonical SMILES for 4-[5-(4-hydroxybut-1-ynyl)thiophene-3-carbonyl]-1-methyl-1,4-diazepan-2-one is CN1CCCN(C(=O)c2csc(C#CCCO)c2)CC1=O.
What is the InChIKey of 4-[5-(4-hydroxybut-1-ynyl)thiophene-3-carbonyl]-1-methyl-1,4-diazepan-2-one?
The InChIKey is SEULDOZYBSBQEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3S/c1-16-6-4-7-17(10-14(16)19)15(20)12-9-13(21-11-12)5-2-3-8-18/h9,11,18H,3-4,6-8,10H2,1H3.
What are the key properties of 4-[5-(4-hydroxybut-1-ynyl)thiophene-3-carbonyl]-1-methyl-1,4-diazepan-2-one?
4-[5-(4-hydroxybut-1-ynyl)thiophene-3-carbonyl]-1-methyl-1,4-diazepan-2-one has a molecular weight of 306.39 g/mol, XLogP of 0.79, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-hydroxybut-1-ynyl)thiophene-3-carbonyl]-1-methyl-1,4-diazepan-2-one is sourced from PubChem (CID 102891752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).