N-[(5S)-3-[(3,3-difluorocyclobutyl)sulfamoyl]-5-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-fluorocyclopropane-1-carboxamide

C22H25F5N6O3S3 — CID 166003766

IUPACN-[(5S)-3-[(3,3-difluorocyclobutyl)sulfamoyl]-5-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-fluorocyclopropane-1-carboxamide
SMILESCn1nc(C(F)F)cc1NC(=S)N[C@H]1CCc2sc(NC(=O)C3CC3F)c(S(=O)(=O)NC3CC(F)(F)C3)c2C1
InChIInChI=1S/C22H25F5N6O3S3/c1-33-16(6-14(31-33)18(24)25)29-21(37)28-9-2-3-15-12(4-9)17(20(38-15)30-19(34)11-5-13(11)23)39(35,36)32-10-7-22(26,27)8-10/h6,9-11,13,18,32H,2-5,7-8H2,1H3,(H,30,34)(H2,28,29,37)/t9-,11?,13?/m0/s1
InChIKeyQFLDWGQNEPABMQ-FJJSSXBZSA-N
MW612.67 g/mol
LogP3.64
Rot. Bonds8

About N-[(5S)-3-[(3,3-difluorocyclobutyl)sulfamoyl]-5-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-fluorocyclopropane-1-carboxamide

N-[(5S)-3-[(3,3-difluorocyclobutyl)sulfamoyl]-5-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-fluorocyclopropane-1-carboxamide (PubChem CID 166003766) has the molecular formula C22H25F5N6O3S3 and a molecular weight of 612.67 g/mol. Its IUPAC name is N-[(5S)-3-[(3,3-difluorocyclobutyl)sulfamoyl]-5-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-fluorocyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[(5S)-3-[(3,3-difluorocyclobutyl)sulfamoyl]-5-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-fluorocyclopropane-1-carboxamide
PubChem CID166003766
Molecular FormulaC22H25F5N6O3S3
Molecular Weight612.67 g/mol
Exact Mass612.11
IUPAC NameN-[(5S)-3-[(3,3-difluorocyclobutyl)sulfamoyl]-5-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-fluorocyclopropane-1-carboxamide
SMILESCn1nc(C(F)F)cc1NC(=S)N[C@H]1CCc2sc(NC(=O)C3CC3F)c(S(=O)(=O)NC3CC(F)(F)C3)c2C1
InChIInChI=1S/C22H25F5N6O3S3/c1-33-16(6-14(31-33)18(24)25)29-21(37)28-9-2-3-15-12(4-9)17(20(38-15)30-19(34)11-5-13(11)23)39(35,36)32-10-7-22(26,27)8-10/h6,9-11,13,18,32H,2-5,7-8H2,1H3,(H,30,34)(H2,28,29,37)/t9-,11?,13?/m0/s1
InChIKeyQFLDWGQNEPABMQ-FJJSSXBZSA-N
XLogP3.64
TPSA117.15 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.67
LogP ≤ 53.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(5S)-3-[(3,3-difluorocyclobutyl)sulfamoyl]-5-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-fluorocyclopropane-1-carboxamide?
The IUPAC name of N-[(5S)-3-[(3,3-difluorocyclobutyl)sulfamoyl]-5-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-fluorocyclopropane-1-carboxamide (CID 166003766) is N-[(5S)-3-[(3,3-difluorocyclobutyl)sulfamoyl]-5-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-fluorocyclopropane-1-carboxamide.
What is the SMILES notation for N-[(5S)-3-[(3,3-difluorocyclobutyl)sulfamoyl]-5-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-fluorocyclopropane-1-carboxamide?
The canonical SMILES for N-[(5S)-3-[(3,3-difluorocyclobutyl)sulfamoyl]-5-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-fluorocyclopropane-1-carboxamide is Cn1nc(C(F)F)cc1NC(=S)N[C@H]1CCc2sc(NC(=O)C3CC3F)c(S(=O)(=O)NC3CC(F)(F)C3)c2C1.
What is the InChIKey of N-[(5S)-3-[(3,3-difluorocyclobutyl)sulfamoyl]-5-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-fluorocyclopropane-1-carboxamide?
The InChIKey is QFLDWGQNEPABMQ-FJJSSXBZSA-N. The full InChI is InChI=1S/C22H25F5N6O3S3/c1-33-16(6-14(31-33)18(24)25)29-21(37)28-9-2-3-15-12(4-9)17(20(38-15)30-19(34)11-5-13(11)23)39(35,36)32-10-7-22(26,27)8-10/h6,9-11,13,18,32H,2-5,7-8H2,1H3,(H,30,34)(H2,28,29,37)/t9-,11?,13?/m0/s1.
What are the key properties of N-[(5S)-3-[(3,3-difluorocyclobutyl)sulfamoyl]-5-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-fluorocyclopropane-1-carboxamide?
N-[(5S)-3-[(3,3-difluorocyclobutyl)sulfamoyl]-5-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-fluorocyclopropane-1-carboxamide has a molecular weight of 612.67 g/mol, XLogP of 3.64, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5S)-3-[(3,3-difluorocyclobutyl)sulfamoyl]-5-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-fluorocyclopropane-1-carboxamide is sourced from PubChem (CID 166003766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).