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

C18H24F2N2O2S — CID 71455827

IUPACN-[3-(3,3-difluoroazetidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3,3-dimethylbutanamide
SMILESCC(C)(C)CC(=O)Nc1sc2c(c1C(=O)N1CC(F)(F)C1)CCCC2
InChIInChI=1S/C18H24F2N2O2S/c1-17(2,3)8-13(23)21-15-14(11-6-4-5-7-12(11)25-15)16(24)22-9-18(19,20)10-22/h4-10H2,1-3H3,(H,21,23)
InChIKeyVNJXNFKHKAGNBS-UHFFFAOYSA-N
MW370.47 g/mol
LogP4.09
Rot. Bonds3

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

N-[3-(3,3-difluoroazetidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3,3-dimethylbutanamide (PubChem CID 71455827) has the molecular formula C18H24F2N2O2S and a molecular weight of 370.47 g/mol. Its IUPAC name is N-[3-(3,3-difluoroazetidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[3-(3,3-difluoroazetidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3,3-dimethylbutanamide
PubChem CID71455827
Molecular FormulaC18H24F2N2O2S
Molecular Weight370.47 g/mol
Exact Mass370.15
IUPAC NameN-[3-(3,3-difluoroazetidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3,3-dimethylbutanamide
SMILESCC(C)(C)CC(=O)Nc1sc2c(c1C(=O)N1CC(F)(F)C1)CCCC2
InChIInChI=1S/C18H24F2N2O2S/c1-17(2,3)8-13(23)21-15-14(11-6-4-5-7-12(11)25-15)16(24)22-9-18(19,20)10-22/h4-10H2,1-3H3,(H,21,23)
InChIKeyVNJXNFKHKAGNBS-UHFFFAOYSA-N
XLogP4.09
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[3-(3,3-difluoroazetidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3,3-dimethylbutanamide?
The IUPAC name of N-[3-(3,3-difluoroazetidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3,3-dimethylbutanamide (CID 71455827) is N-[3-(3,3-difluoroazetidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3,3-dimethylbutanamide.
What is the SMILES notation for N-[3-(3,3-difluoroazetidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3,3-dimethylbutanamide?
The canonical SMILES for N-[3-(3,3-difluoroazetidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3,3-dimethylbutanamide is CC(C)(C)CC(=O)Nc1sc2c(c1C(=O)N1CC(F)(F)C1)CCCC2.
What is the InChIKey of N-[3-(3,3-difluoroazetidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3,3-dimethylbutanamide?
The InChIKey is VNJXNFKHKAGNBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F2N2O2S/c1-17(2,3)8-13(23)21-15-14(11-6-4-5-7-12(11)25-15)16(24)22-9-18(19,20)10-22/h4-10H2,1-3H3,(H,21,23).
What are the key properties of N-[3-(3,3-difluoroazetidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3,3-dimethylbutanamide?
N-[3-(3,3-difluoroazetidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3,3-dimethylbutanamide has a molecular weight of 370.47 g/mol, XLogP of 4.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,3-difluoroazetidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3,3-dimethylbutanamide is sourced from PubChem (CID 71455827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).