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

C22H27F3N6O3S3 — CID 166003688

IUPACN-[(5S)-3-(cyclopropylmethylsulfamoyl)-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)NCC3CC3)c2C1
InChIInChI=1S/C22H27F3N6O3S3/c1-31-17(8-15(30-31)19(24)25)28-22(35)27-11-4-5-16-13(6-11)18(37(33,34)26-9-10-2-3-10)21(36-16)29-20(32)12-7-14(12)23/h8,10-12,14,19,26H,2-7,9H2,1H3,(H,29,32)(H2,27,28,35)/t11-,12?,14?/m0/s1
InChIKeyIFNSUZZKXWLUFP-DCBWTQNWSA-N
MW576.69 g/mol
LogP3.25
Rot. Bonds9

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

N-[(5S)-3-(cyclopropylmethylsulfamoyl)-5-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-fluorocyclopropane-1-carboxamide (PubChem CID 166003688) has the molecular formula C22H27F3N6O3S3 and a molecular weight of 576.69 g/mol. Its IUPAC name is N-[(5S)-3-(cyclopropylmethylsulfamoyl)-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-(cyclopropylmethylsulfamoyl)-5-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-fluorocyclopropane-1-carboxamide
PubChem CID166003688
Molecular FormulaC22H27F3N6O3S3
Molecular Weight576.69 g/mol
Exact Mass576.13
IUPAC NameN-[(5S)-3-(cyclopropylmethylsulfamoyl)-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)NCC3CC3)c2C1
InChIInChI=1S/C22H27F3N6O3S3/c1-31-17(8-15(30-31)19(24)25)28-22(35)27-11-4-5-16-13(6-11)18(37(33,34)26-9-10-2-3-10)21(36-16)29-20(32)12-7-14(12)23/h8,10-12,14,19,26H,2-7,9H2,1H3,(H,29,32)(H2,27,28,35)/t11-,12?,14?/m0/s1
InChIKeyIFNSUZZKXWLUFP-DCBWTQNWSA-N
XLogP3.25
TPSA117.15 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.69
LogP ≤ 53.25
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-(cyclopropylmethylsulfamoyl)-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-(cyclopropylmethylsulfamoyl)-5-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-fluorocyclopropane-1-carboxamide (CID 166003688) is N-[(5S)-3-(cyclopropylmethylsulfamoyl)-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-(cyclopropylmethylsulfamoyl)-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-(cyclopropylmethylsulfamoyl)-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)NCC3CC3)c2C1.
What is the InChIKey of N-[(5S)-3-(cyclopropylmethylsulfamoyl)-5-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-fluorocyclopropane-1-carboxamide?
The InChIKey is IFNSUZZKXWLUFP-DCBWTQNWSA-N. The full InChI is InChI=1S/C22H27F3N6O3S3/c1-31-17(8-15(30-31)19(24)25)28-22(35)27-11-4-5-16-13(6-11)18(37(33,34)26-9-10-2-3-10)21(36-16)29-20(32)12-7-14(12)23/h8,10-12,14,19,26H,2-7,9H2,1H3,(H,29,32)(H2,27,28,35)/t11-,12?,14?/m0/s1.
What are the key properties of N-[(5S)-3-(cyclopropylmethylsulfamoyl)-5-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-fluorocyclopropane-1-carboxamide?
N-[(5S)-3-(cyclopropylmethylsulfamoyl)-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 576.69 g/mol, XLogP of 3.25, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5S)-3-(cyclopropylmethylsulfamoyl)-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 166003688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).