trans-(1S,2S)-N-[[(4R)-6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl]methyl]-2-(4-fluorophenyl)cyclopropane-1-carboxamide

C18H18FNO2S — CID 98791664

IUPACtrans-(1S,2S)-N-[[(4R)-6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl]methyl]-2-(4-fluorophenyl)cyclopropane-1-carboxamide
SMILESO=C(NC[C@@H]1OCCc2sccc21)[C@H]1C[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C18H18FNO2S/c19-12-3-1-11(2-4-12)14-9-15(14)18(21)20-10-16-13-6-8-23-17(13)5-7-22-16/h1-4,6,8,14-16H,5,7,9-10H2,(H,20,21)/t14-,15+,16+/m1/s1
InChIKeyDMXWTCNBJSXGAN-PMPSAXMXSA-N
MW331.41 g/mol
LogP3.42
Rot. Bonds4

About trans-(1S,2S)-N-[[(4R)-6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl]methyl]-2-(4-fluorophenyl)cyclopropane-1-carboxamide

trans-(1S,2S)-N-[[(4R)-6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl]methyl]-2-(4-fluorophenyl)cyclopropane-1-carboxamide (PubChem CID 98791664) has the molecular formula C18H18FNO2S and a molecular weight of 331.41 g/mol. Its IUPAC name is trans-(1S,2S)-N-[[(4R)-6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl]methyl]-2-(4-fluorophenyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-N-[[(4R)-6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl]methyl]-2-(4-fluorophenyl)cyclopropane-1-carboxamide
PubChem CID98791664
Molecular FormulaC18H18FNO2S
Molecular Weight331.41 g/mol
Exact Mass331.10
IUPAC Nametrans-(1S,2S)-N-[[(4R)-6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl]methyl]-2-(4-fluorophenyl)cyclopropane-1-carboxamide
SMILESO=C(NC[C@@H]1OCCc2sccc21)[C@H]1C[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C18H18FNO2S/c19-12-3-1-11(2-4-12)14-9-15(14)18(21)20-10-16-13-6-8-23-17(13)5-7-22-16/h1-4,6,8,14-16H,5,7,9-10H2,(H,20,21)/t14-,15+,16+/m1/s1
InChIKeyDMXWTCNBJSXGAN-PMPSAXMXSA-N
XLogP3.42
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-N-[[(4R)-6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl]methyl]-2-(4-fluorophenyl)cyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-N-[[(4R)-6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl]methyl]-2-(4-fluorophenyl)cyclopropane-1-carboxamide (CID 98791664) is trans-(1S,2S)-N-[[(4R)-6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl]methyl]-2-(4-fluorophenyl)cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-N-[[(4R)-6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl]methyl]-2-(4-fluorophenyl)cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-N-[[(4R)-6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl]methyl]-2-(4-fluorophenyl)cyclopropane-1-carboxamide is O=C(NC[C@@H]1OCCc2sccc21)[C@H]1C[C@@H]1c1ccc(F)cc1.
What is the InChIKey of trans-(1S,2S)-N-[[(4R)-6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl]methyl]-2-(4-fluorophenyl)cyclopropane-1-carboxamide?
The InChIKey is DMXWTCNBJSXGAN-PMPSAXMXSA-N. The full InChI is InChI=1S/C18H18FNO2S/c19-12-3-1-11(2-4-12)14-9-15(14)18(21)20-10-16-13-6-8-23-17(13)5-7-22-16/h1-4,6,8,14-16H,5,7,9-10H2,(H,20,21)/t14-,15+,16+/m1/s1.
What are the key properties of trans-(1S,2S)-N-[[(4R)-6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl]methyl]-2-(4-fluorophenyl)cyclopropane-1-carboxamide?
trans-(1S,2S)-N-[[(4R)-6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl]methyl]-2-(4-fluorophenyl)cyclopropane-1-carboxamide has a molecular weight of 331.41 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-N-[[(4R)-6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl]methyl]-2-(4-fluorophenyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 98791664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).