N-[3-(3-methoxyazetidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3,3-dimethylbutanamide

C19H28N2O3S — CID 71454090

IUPACN-[3-(3-methoxyazetidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3,3-dimethylbutanamide
SMILESCOC1CN(C(=O)c2c(NC(=O)CC(C)(C)C)sc3c2CCCC3)C1
InChIInChI=1S/C19H28N2O3S/c1-19(2,3)9-15(22)20-17-16(13-7-5-6-8-14(13)25-17)18(23)21-10-12(11-21)24-4/h12H,5-11H2,1-4H3,(H,20,22)
InChIKeyHMLSZWJVJKHFQI-UHFFFAOYSA-N
MW364.51 g/mol
LogP3.47
Rot. Bonds4

About N-[3-(3-methoxyazetidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3,3-dimethylbutanamide

N-[3-(3-methoxyazetidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3,3-dimethylbutanamide (PubChem CID 71454090) has the molecular formula C19H28N2O3S and a molecular weight of 364.51 g/mol. Its IUPAC name is N-[3-(3-methoxyazetidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[3-(3-methoxyazetidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3,3-dimethylbutanamide
PubChem CID71454090
Molecular FormulaC19H28N2O3S
Molecular Weight364.51 g/mol
Exact Mass364.18
IUPAC NameN-[3-(3-methoxyazetidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3,3-dimethylbutanamide
SMILESCOC1CN(C(=O)c2c(NC(=O)CC(C)(C)C)sc3c2CCCC3)C1
InChIInChI=1S/C19H28N2O3S/c1-19(2,3)9-15(22)20-17-16(13-7-5-6-8-14(13)25-17)18(23)21-10-12(11-21)24-4/h12H,5-11H2,1-4H3,(H,20,22)
InChIKeyHMLSZWJVJKHFQI-UHFFFAOYSA-N
XLogP3.47
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.51
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-(3-methoxyazetidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3,3-dimethylbutanamide?
The IUPAC name of N-[3-(3-methoxyazetidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3,3-dimethylbutanamide (CID 71454090) is N-[3-(3-methoxyazetidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3,3-dimethylbutanamide.
What is the SMILES notation for N-[3-(3-methoxyazetidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3,3-dimethylbutanamide?
The canonical SMILES for N-[3-(3-methoxyazetidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3,3-dimethylbutanamide is COC1CN(C(=O)c2c(NC(=O)CC(C)(C)C)sc3c2CCCC3)C1.
What is the InChIKey of N-[3-(3-methoxyazetidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3,3-dimethylbutanamide?
The InChIKey is HMLSZWJVJKHFQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O3S/c1-19(2,3)9-15(22)20-17-16(13-7-5-6-8-14(13)25-17)18(23)21-10-12(11-21)24-4/h12H,5-11H2,1-4H3,(H,20,22).
What are the key properties of N-[3-(3-methoxyazetidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3,3-dimethylbutanamide?
N-[3-(3-methoxyazetidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3,3-dimethylbutanamide has a molecular weight of 364.51 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-methoxyazetidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3,3-dimethylbutanamide is sourced from PubChem (CID 71454090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).