(1S,11R)-9-methyl-2-(5-methylthiophene-2-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one

C19H28N2O2S — CID 110199363

IUPAC(1S,11R)-9-methyl-2-(5-methylthiophene-2-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one
SMILESCc1ccc(C(=O)N2CCCCCCN(C)C(=O)[C@@H]3CCC[C@@H]32)s1
InChIInChI=1S/C19H28N2O2S/c1-14-10-11-17(24-14)19(23)21-13-6-4-3-5-12-20(2)18(22)15-8-7-9-16(15)21/h10-11,15-16H,3-9,12-13H2,1-2H3/t15-,16+/m1/s1
InChIKeyVURUPWYSKFXKKS-CVEARBPZSA-N
MW348.51 g/mol
LogP3.70
Rot. Bonds1

About (1S,11R)-9-methyl-2-(5-methylthiophene-2-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one

(1S,11R)-9-methyl-2-(5-methylthiophene-2-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one (PubChem CID 110199363) has the molecular formula C19H28N2O2S and a molecular weight of 348.51 g/mol. Its IUPAC name is (1S,11R)-9-methyl-2-(5-methylthiophene-2-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one.

Molecular Properties

Compound Name(1S,11R)-9-methyl-2-(5-methylthiophene-2-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one
PubChem CID110199363
Molecular FormulaC19H28N2O2S
Molecular Weight348.51 g/mol
Exact Mass348.19
IUPAC Name(1S,11R)-9-methyl-2-(5-methylthiophene-2-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one
SMILESCc1ccc(C(=O)N2CCCCCCN(C)C(=O)[C@@H]3CCC[C@@H]32)s1
InChIInChI=1S/C19H28N2O2S/c1-14-10-11-17(24-14)19(23)21-13-6-4-3-5-12-20(2)18(22)15-8-7-9-16(15)21/h10-11,15-16H,3-9,12-13H2,1-2H3/t15-,16+/m1/s1
InChIKeyVURUPWYSKFXKKS-CVEARBPZSA-N
XLogP3.70
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.51
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,11R)-9-methyl-2-(5-methylthiophene-2-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one?
The IUPAC name of (1S,11R)-9-methyl-2-(5-methylthiophene-2-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one (CID 110199363) is (1S,11R)-9-methyl-2-(5-methylthiophene-2-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one.
What is the SMILES notation for (1S,11R)-9-methyl-2-(5-methylthiophene-2-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one?
The canonical SMILES for (1S,11R)-9-methyl-2-(5-methylthiophene-2-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one is Cc1ccc(C(=O)N2CCCCCCN(C)C(=O)[C@@H]3CCC[C@@H]32)s1.
What is the InChIKey of (1S,11R)-9-methyl-2-(5-methylthiophene-2-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one?
The InChIKey is VURUPWYSKFXKKS-CVEARBPZSA-N. The full InChI is InChI=1S/C19H28N2O2S/c1-14-10-11-17(24-14)19(23)21-13-6-4-3-5-12-20(2)18(22)15-8-7-9-16(15)21/h10-11,15-16H,3-9,12-13H2,1-2H3/t15-,16+/m1/s1.
What are the key properties of (1S,11R)-9-methyl-2-(5-methylthiophene-2-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one?
(1S,11R)-9-methyl-2-(5-methylthiophene-2-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one has a molecular weight of 348.51 g/mol, XLogP of 3.70, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,11R)-9-methyl-2-(5-methylthiophene-2-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one is sourced from PubChem (CID 110199363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).