trans-(1R,2S)-N-[(5S)-5-amino-3-[(3-fluorocyclobutyl)sulfamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-fluorocyclopropane-1-carboxamide

C16H21F2N3O3S2 — CID 156696123

IUPACtrans-(1R,2S)-N-[(5S)-5-amino-3-[(3-fluorocyclobutyl)sulfamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-fluorocyclopropane-1-carboxamide
SMILESN[C@H]1CCc2sc(NC(=O)[C@H]3C[C@@H]3F)c(S(=O)(=O)NC3CC(F)C3)c2C1
InChIInChI=1S/C16H21F2N3O3S2/c17-7-3-9(4-7)21-26(23,24)14-11-5-8(19)1-2-13(11)25-16(14)20-15(22)10-6-12(10)18/h7-10,12,21H,1-6,19H2,(H,20,22)/t7?,8-,9?,10-,12-/m0/s1
InChIKeyABOAHRQVRDPTDA-DOCOZJCOSA-N
MW405.49 g/mol
LogP1.64
Rot. Bonds5

About trans-(1R,2S)-N-[(5S)-5-amino-3-[(3-fluorocyclobutyl)sulfamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-fluorocyclopropane-1-carboxamide

trans-(1R,2S)-N-[(5S)-5-amino-3-[(3-fluorocyclobutyl)sulfamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-fluorocyclopropane-1-carboxamide (PubChem CID 156696123) has the molecular formula C16H21F2N3O3S2 and a molecular weight of 405.49 g/mol. Its IUPAC name is trans-(1R,2S)-N-[(5S)-5-amino-3-[(3-fluorocyclobutyl)sulfamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-fluorocyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2S)-N-[(5S)-5-amino-3-[(3-fluorocyclobutyl)sulfamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-fluorocyclopropane-1-carboxamide
PubChem CID156696123
Molecular FormulaC16H21F2N3O3S2
Molecular Weight405.49 g/mol
Exact Mass405.10
IUPAC Nametrans-(1R,2S)-N-[(5S)-5-amino-3-[(3-fluorocyclobutyl)sulfamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-fluorocyclopropane-1-carboxamide
SMILESN[C@H]1CCc2sc(NC(=O)[C@H]3C[C@@H]3F)c(S(=O)(=O)NC3CC(F)C3)c2C1
InChIInChI=1S/C16H21F2N3O3S2/c17-7-3-9(4-7)21-26(23,24)14-11-5-8(19)1-2-13(11)25-16(14)20-15(22)10-6-12(10)18/h7-10,12,21H,1-6,19H2,(H,20,22)/t7?,8-,9?,10-,12-/m0/s1
InChIKeyABOAHRQVRDPTDA-DOCOZJCOSA-N
XLogP1.64
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.49
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2S)-N-[(5S)-5-amino-3-[(3-fluorocyclobutyl)sulfamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-fluorocyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2S)-N-[(5S)-5-amino-3-[(3-fluorocyclobutyl)sulfamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-fluorocyclopropane-1-carboxamide (CID 156696123) is trans-(1R,2S)-N-[(5S)-5-amino-3-[(3-fluorocyclobutyl)sulfamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-fluorocyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,2S)-N-[(5S)-5-amino-3-[(3-fluorocyclobutyl)sulfamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-fluorocyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2S)-N-[(5S)-5-amino-3-[(3-fluorocyclobutyl)sulfamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-fluorocyclopropane-1-carboxamide is N[C@H]1CCc2sc(NC(=O)[C@H]3C[C@@H]3F)c(S(=O)(=O)NC3CC(F)C3)c2C1.
What is the InChIKey of trans-(1R,2S)-N-[(5S)-5-amino-3-[(3-fluorocyclobutyl)sulfamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-fluorocyclopropane-1-carboxamide?
The InChIKey is ABOAHRQVRDPTDA-DOCOZJCOSA-N. The full InChI is InChI=1S/C16H21F2N3O3S2/c17-7-3-9(4-7)21-26(23,24)14-11-5-8(19)1-2-13(11)25-16(14)20-15(22)10-6-12(10)18/h7-10,12,21H,1-6,19H2,(H,20,22)/t7?,8-,9?,10-,12-/m0/s1.
What are the key properties of trans-(1R,2S)-N-[(5S)-5-amino-3-[(3-fluorocyclobutyl)sulfamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-fluorocyclopropane-1-carboxamide?
trans-(1R,2S)-N-[(5S)-5-amino-3-[(3-fluorocyclobutyl)sulfamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-fluorocyclopropane-1-carboxamide has a molecular weight of 405.49 g/mol, XLogP of 1.64, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2S)-N-[(5S)-5-amino-3-[(3-fluorocyclobutyl)sulfamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-fluorocyclopropane-1-carboxamide is sourced from PubChem (CID 156696123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).