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

C18H21F4N3O4S2 — CID 156696365

IUPACtrans-(1R,2S)-N-[(5S)-3-(cyclopropylmethylsulfamoyl)-5-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-fluorocyclopropane-1-carboxamide
SMILESO=C(Nc1sc2c(c1S(=O)(=O)NCC1CC1)C[C@@H](NC(=O)C(F)(F)F)CC2)[C@H]1C[C@@H]1F
InChIInChI=1S/C18H21F4N3O4S2/c19-12-6-10(12)15(26)25-16-14(31(28,29)23-7-8-1-2-8)11-5-9(3-4-13(11)30-16)24-17(27)18(20,21)22/h8-10,12,23H,1-7H2,(H,24,27)(H,25,26)/t9-,10-,12-/m0/s1
InChIKeyNPCHASJIMLWJMP-NHCYSSNCSA-N
MW483.51 g/mol
LogP2.27
Rot. Bonds7

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

trans-(1R,2S)-N-[(5S)-3-(cyclopropylmethylsulfamoyl)-5-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-fluorocyclopropane-1-carboxamide (PubChem CID 156696365) has the molecular formula C18H21F4N3O4S2 and a molecular weight of 483.51 g/mol. Its IUPAC name is trans-(1R,2S)-N-[(5S)-3-(cyclopropylmethylsulfamoyl)-5-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-fluorocyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2S)-N-[(5S)-3-(cyclopropylmethylsulfamoyl)-5-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-fluorocyclopropane-1-carboxamide
PubChem CID156696365
Molecular FormulaC18H21F4N3O4S2
Molecular Weight483.51 g/mol
Exact Mass483.09
IUPAC Nametrans-(1R,2S)-N-[(5S)-3-(cyclopropylmethylsulfamoyl)-5-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-fluorocyclopropane-1-carboxamide
SMILESO=C(Nc1sc2c(c1S(=O)(=O)NCC1CC1)C[C@@H](NC(=O)C(F)(F)F)CC2)[C@H]1C[C@@H]1F
InChIInChI=1S/C18H21F4N3O4S2/c19-12-6-10(12)15(26)25-16-14(31(28,29)23-7-8-1-2-8)11-5-9(3-4-13(11)30-16)24-17(27)18(20,21)22/h8-10,12,23H,1-7H2,(H,24,27)(H,25,26)/t9-,10-,12-/m0/s1
InChIKeyNPCHASJIMLWJMP-NHCYSSNCSA-N
XLogP2.27
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.51
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze trans-(1R,2S)-N-[(5S)-3-(cyclopropylmethylsulfamoyl)-5-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-fluorocyclopropane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2S)-N-[(5S)-3-(cyclopropylmethylsulfamoyl)-5-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-fluorocyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2S)-N-[(5S)-3-(cyclopropylmethylsulfamoyl)-5-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-fluorocyclopropane-1-carboxamide (CID 156696365) is trans-(1R,2S)-N-[(5S)-3-(cyclopropylmethylsulfamoyl)-5-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-fluorocyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,2S)-N-[(5S)-3-(cyclopropylmethylsulfamoyl)-5-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-fluorocyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2S)-N-[(5S)-3-(cyclopropylmethylsulfamoyl)-5-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-fluorocyclopropane-1-carboxamide is O=C(Nc1sc2c(c1S(=O)(=O)NCC1CC1)C[C@@H](NC(=O)C(F)(F)F)CC2)[C@H]1C[C@@H]1F.
What is the InChIKey of trans-(1R,2S)-N-[(5S)-3-(cyclopropylmethylsulfamoyl)-5-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-fluorocyclopropane-1-carboxamide?
The InChIKey is NPCHASJIMLWJMP-NHCYSSNCSA-N. The full InChI is InChI=1S/C18H21F4N3O4S2/c19-12-6-10(12)15(26)25-16-14(31(28,29)23-7-8-1-2-8)11-5-9(3-4-13(11)30-16)24-17(27)18(20,21)22/h8-10,12,23H,1-7H2,(H,24,27)(H,25,26)/t9-,10-,12-/m0/s1.
What are the key properties of trans-(1R,2S)-N-[(5S)-3-(cyclopropylmethylsulfamoyl)-5-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-fluorocyclopropane-1-carboxamide?
trans-(1R,2S)-N-[(5S)-3-(cyclopropylmethylsulfamoyl)-5-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-fluorocyclopropane-1-carboxamide has a molecular weight of 483.51 g/mol, XLogP of 2.27, 7 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)-3-(cyclopropylmethylsulfamoyl)-5-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-fluorocyclopropane-1-carboxamide is sourced from PubChem (CID 156696365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).