N-[(5S)-3-[(3,3-difluorocyclobutyl)sulfamoyl]-5-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropanecarboxamide

C18H20F5N3O4S2 — CID 156696161

IUPACN-[(5S)-3-[(3,3-difluorocyclobutyl)sulfamoyl]-5-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropanecarboxamide
SMILESO=C(Nc1sc2c(c1S(=O)(=O)NC1CC(F)(F)C1)C[C@@H](NC(=O)C(F)(F)F)CC2)C1CC1
InChIInChI=1S/C18H20F5N3O4S2/c19-17(20)6-10(7-17)26-32(29,30)13-11-5-9(24-16(28)18(21,22)23)3-4-12(11)31-15(13)25-14(27)8-1-2-8/h8-10,26H,1-7H2,(H,24,28)(H,25,27)/t9-/m0/s1
InChIKeyDPYAUWROXMOGRJ-VIFPVBQESA-N
MW501.50 g/mol
LogP2.71
Rot. Bonds6

About N-[(5S)-3-[(3,3-difluorocyclobutyl)sulfamoyl]-5-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropanecarboxamide

N-[(5S)-3-[(3,3-difluorocyclobutyl)sulfamoyl]-5-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropanecarboxamide (PubChem CID 156696161) has the molecular formula C18H20F5N3O4S2 and a molecular weight of 501.50 g/mol. Its IUPAC name is N-[(5S)-3-[(3,3-difluorocyclobutyl)sulfamoyl]-5-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[(5S)-3-[(3,3-difluorocyclobutyl)sulfamoyl]-5-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropanecarboxamide
PubChem CID156696161
Molecular FormulaC18H20F5N3O4S2
Molecular Weight501.50 g/mol
Exact Mass501.08
IUPAC NameN-[(5S)-3-[(3,3-difluorocyclobutyl)sulfamoyl]-5-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropanecarboxamide
SMILESO=C(Nc1sc2c(c1S(=O)(=O)NC1CC(F)(F)C1)C[C@@H](NC(=O)C(F)(F)F)CC2)C1CC1
InChIInChI=1S/C18H20F5N3O4S2/c19-17(20)6-10(7-17)26-32(29,30)13-11-5-9(24-16(28)18(21,22)23)3-4-12(11)31-15(13)25-14(27)8-1-2-8/h8-10,26H,1-7H2,(H,24,28)(H,25,27)/t9-/m0/s1
InChIKeyDPYAUWROXMOGRJ-VIFPVBQESA-N
XLogP2.71
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.50
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(5S)-3-[(3,3-difluorocyclobutyl)sulfamoyl]-5-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropanecarboxamide?
The IUPAC name of N-[(5S)-3-[(3,3-difluorocyclobutyl)sulfamoyl]-5-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropanecarboxamide (CID 156696161) is N-[(5S)-3-[(3,3-difluorocyclobutyl)sulfamoyl]-5-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[(5S)-3-[(3,3-difluorocyclobutyl)sulfamoyl]-5-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[(5S)-3-[(3,3-difluorocyclobutyl)sulfamoyl]-5-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropanecarboxamide is O=C(Nc1sc2c(c1S(=O)(=O)NC1CC(F)(F)C1)C[C@@H](NC(=O)C(F)(F)F)CC2)C1CC1.
What is the InChIKey of N-[(5S)-3-[(3,3-difluorocyclobutyl)sulfamoyl]-5-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropanecarboxamide?
The InChIKey is DPYAUWROXMOGRJ-VIFPVBQESA-N. The full InChI is InChI=1S/C18H20F5N3O4S2/c19-17(20)6-10(7-17)26-32(29,30)13-11-5-9(24-16(28)18(21,22)23)3-4-12(11)31-15(13)25-14(27)8-1-2-8/h8-10,26H,1-7H2,(H,24,28)(H,25,27)/t9-/m0/s1.
What are the key properties of N-[(5S)-3-[(3,3-difluorocyclobutyl)sulfamoyl]-5-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropanecarboxamide?
N-[(5S)-3-[(3,3-difluorocyclobutyl)sulfamoyl]-5-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropanecarboxamide has a molecular weight of 501.50 g/mol, XLogP of 2.71, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5S)-3-[(3,3-difluorocyclobutyl)sulfamoyl]-5-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropanecarboxamide is sourced from PubChem (CID 156696161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).