2-fluoro-N-[3-[1-[(3-methylcyclobutyl)methylamino]ethenyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropane-1-carboxamide

C20H27FN2OS — CID 146284664

IUPAC2-fluoro-N-[3-[1-[(3-methylcyclobutyl)methylamino]ethenyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropane-1-carboxamide
SMILESC=C(NCC1CC(C)C1)c1c(NC(=O)C2CC2F)sc2c1CCCC2
InChIInChI=1S/C20H27FN2OS/c1-11-7-13(8-11)10-22-12(2)18-14-5-3-4-6-17(14)25-20(18)23-19(24)15-9-16(15)21/h11,13,15-16,22H,2-10H2,1H3,(H,23,24)
InChIKeyOHXGGJPBIXTSCQ-UHFFFAOYSA-N
MW362.51 g/mol
LogP4.53
Rot. Bonds6

About 2-fluoro-N-[3-[1-[(3-methylcyclobutyl)methylamino]ethenyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropane-1-carboxamide

2-fluoro-N-[3-[1-[(3-methylcyclobutyl)methylamino]ethenyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropane-1-carboxamide (PubChem CID 146284664) has the molecular formula C20H27FN2OS and a molecular weight of 362.51 g/mol. Its IUPAC name is 2-fluoro-N-[3-[1-[(3-methylcyclobutyl)methylamino]ethenyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name2-fluoro-N-[3-[1-[(3-methylcyclobutyl)methylamino]ethenyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropane-1-carboxamide
PubChem CID146284664
Molecular FormulaC20H27FN2OS
Molecular Weight362.51 g/mol
Exact Mass362.18
IUPAC Name2-fluoro-N-[3-[1-[(3-methylcyclobutyl)methylamino]ethenyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropane-1-carboxamide
SMILESC=C(NCC1CC(C)C1)c1c(NC(=O)C2CC2F)sc2c1CCCC2
InChIInChI=1S/C20H27FN2OS/c1-11-7-13(8-11)10-22-12(2)18-14-5-3-4-6-17(14)25-20(18)23-19(24)15-9-16(15)21/h11,13,15-16,22H,2-10H2,1H3,(H,23,24)
InChIKeyOHXGGJPBIXTSCQ-UHFFFAOYSA-N
XLogP4.53
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.51
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[3-[1-[(3-methylcyclobutyl)methylamino]ethenyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropane-1-carboxamide?
The IUPAC name of 2-fluoro-N-[3-[1-[(3-methylcyclobutyl)methylamino]ethenyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropane-1-carboxamide (CID 146284664) is 2-fluoro-N-[3-[1-[(3-methylcyclobutyl)methylamino]ethenyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropane-1-carboxamide.
What is the SMILES notation for 2-fluoro-N-[3-[1-[(3-methylcyclobutyl)methylamino]ethenyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropane-1-carboxamide?
The canonical SMILES for 2-fluoro-N-[3-[1-[(3-methylcyclobutyl)methylamino]ethenyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropane-1-carboxamide is C=C(NCC1CC(C)C1)c1c(NC(=O)C2CC2F)sc2c1CCCC2.
What is the InChIKey of 2-fluoro-N-[3-[1-[(3-methylcyclobutyl)methylamino]ethenyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropane-1-carboxamide?
The InChIKey is OHXGGJPBIXTSCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN2OS/c1-11-7-13(8-11)10-22-12(2)18-14-5-3-4-6-17(14)25-20(18)23-19(24)15-9-16(15)21/h11,13,15-16,22H,2-10H2,1H3,(H,23,24).
What are the key properties of 2-fluoro-N-[3-[1-[(3-methylcyclobutyl)methylamino]ethenyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropane-1-carboxamide?
2-fluoro-N-[3-[1-[(3-methylcyclobutyl)methylamino]ethenyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropane-1-carboxamide has a molecular weight of 362.51 g/mol, XLogP of 4.53, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[3-[1-[(3-methylcyclobutyl)methylamino]ethenyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 146284664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).