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

C23H29FN8O4S2 — CID 166003744

IUPACN-[(5S)-3-(cyclopropylmethylsulfamoyl)-5-[3-[(3-methoxy-1-methylpyrazol-5-yl)amino]-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-fluorocyclopropane-1-carboxamide
SMILESCOc1cc(Nc2nncn2[C@H]2CCc3sc(NC(=O)C4CC4F)c(S(=O)(=O)NCC4CC4)c3C2)n(C)n1
InChIInChI=1S/C23H29FN8O4S2/c1-31-18(9-19(30-31)36-2)27-23-29-25-11-32(23)13-5-6-17-15(7-13)20(38(34,35)26-10-12-3-4-12)22(37-17)28-21(33)14-8-16(14)24/h9,11-14,16,26H,3-8,10H2,1-2H3,(H,27,29)(H,28,33)/t13-,14?,16?/m0/s1
InChIKeyIFIGSZVVXLCPBU-HLIUYOAVSA-N
MW564.67 g/mol
LogP2.54
Rot. Bonds10

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

N-[(5S)-3-(cyclopropylmethylsulfamoyl)-5-[3-[(3-methoxy-1-methylpyrazol-5-yl)amino]-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-fluorocyclopropane-1-carboxamide (PubChem CID 166003744) has the molecular formula C23H29FN8O4S2 and a molecular weight of 564.67 g/mol. Its IUPAC name is N-[(5S)-3-(cyclopropylmethylsulfamoyl)-5-[3-[(3-methoxy-1-methylpyrazol-5-yl)amino]-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-fluorocyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[(5S)-3-(cyclopropylmethylsulfamoyl)-5-[3-[(3-methoxy-1-methylpyrazol-5-yl)amino]-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-fluorocyclopropane-1-carboxamide
PubChem CID166003744
Molecular FormulaC23H29FN8O4S2
Molecular Weight564.67 g/mol
Exact Mass564.17
IUPAC NameN-[(5S)-3-(cyclopropylmethylsulfamoyl)-5-[3-[(3-methoxy-1-methylpyrazol-5-yl)amino]-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-fluorocyclopropane-1-carboxamide
SMILESCOc1cc(Nc2nncn2[C@H]2CCc3sc(NC(=O)C4CC4F)c(S(=O)(=O)NCC4CC4)c3C2)n(C)n1
InChIInChI=1S/C23H29FN8O4S2/c1-31-18(9-19(30-31)36-2)27-23-29-25-11-32(23)13-5-6-17-15(7-13)20(38(34,35)26-10-12-3-4-12)22(37-17)28-21(33)14-8-16(14)24/h9,11-14,16,26H,3-8,10H2,1-2H3,(H,27,29)(H,28,33)/t13-,14?,16?/m0/s1
InChIKeyIFIGSZVVXLCPBU-HLIUYOAVSA-N
XLogP2.54
TPSA145.06 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.67
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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

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Related Compounds

(5S)-N-(cyclopropylmethyl)-5-[3-[[3-(difluoromethoxy)-1-methylpyrazol-5-yl]amino]-1,2,4-triazol-4-yl]-2-[[(1R,2R)-2-fluorocyclopropanecarbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 156696350
N-(cyclopropylmethyl)-5-[3-[[3-(difluoromethoxy)-1-methylpyrazol-5-yl]amino]-1,2,4-triazol-4-yl]-2-[[(1S,2S)-2-methylcyclopropanecarbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 166003733
(5S)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[3-[[1-methyl-3-(trifluoromethoxy)pyrazol-5-yl]amino]-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 146278656
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
trans-(1R,2S)-N-[(5S)-3-(cyclopropylmethylsulfamoyl)-5-[[[3-(difluoromethyl)-1-methylpyrazol-5-yl]amino]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-fluorocyclopropane-1-carboxamide
CID 175156903
1-cyclopropyl-2-[3-(2-cyclopropylethylsulfonyl)-5-[3-[[3-(difluoromethoxy)-1-methylpyrazol-5-yl]amino]-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]ethanone
CID 167615029
N-[3-(cyclopropylmethylsulfamoyl)-5-[[3-(difluoromethoxy)-1-methylpyrazol-5-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropanecarboxamide
CID 156696371
N-[(5S)-3-(cyclopropylmethylsulfamoyl)-5-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-fluorocyclopropane-1-carboxamide
CID 166003728
(5S)-2-(cyclopropanecarbonylamino)-5-[3-[[3-(difluoromethoxy)-1-methylpyrazol-5-yl]amino]-1,2,4-triazol-4-yl]-N-(3-methylcyclobutyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 146278561
(5S)-2-amino-N-(cyclopropylmethyl)-5-[3-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]amino]-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide;dihydrochloride
CID 156696337
(5S)-N-[[(1R)-2,2-difluorocyclopropyl]methyl]-5-[3-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]amino]-1,2,4-triazol-4-yl]-2-[(3-fluorocyclobutanecarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 156696262
(5S)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[3-[[3-(difluoromethyl)-1-(trideuteriomethyl)pyrazol-5-yl]amino]-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 146278639

Frequently Asked Questions

What is the IUPAC name of N-[(5S)-3-(cyclopropylmethylsulfamoyl)-5-[3-[(3-methoxy-1-methylpyrazol-5-yl)amino]-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-fluorocyclopropane-1-carboxamide?
The IUPAC name of N-[(5S)-3-(cyclopropylmethylsulfamoyl)-5-[3-[(3-methoxy-1-methylpyrazol-5-yl)amino]-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-fluorocyclopropane-1-carboxamide (CID 166003744) is N-[(5S)-3-(cyclopropylmethylsulfamoyl)-5-[3-[(3-methoxy-1-methylpyrazol-5-yl)amino]-1,2,4-triazol-4-yl]-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-[(3-methoxy-1-methylpyrazol-5-yl)amino]-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-fluorocyclopropane-1-carboxamide?
The canonical SMILES for N-[(5S)-3-(cyclopropylmethylsulfamoyl)-5-[3-[(3-methoxy-1-methylpyrazol-5-yl)amino]-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-fluorocyclopropane-1-carboxamide is COc1cc(Nc2nncn2[C@H]2CCc3sc(NC(=O)C4CC4F)c(S(=O)(=O)NCC4CC4)c3C2)n(C)n1.
What is the InChIKey of N-[(5S)-3-(cyclopropylmethylsulfamoyl)-5-[3-[(3-methoxy-1-methylpyrazol-5-yl)amino]-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-fluorocyclopropane-1-carboxamide?
The InChIKey is IFIGSZVVXLCPBU-HLIUYOAVSA-N. The full InChI is InChI=1S/C23H29FN8O4S2/c1-31-18(9-19(30-31)36-2)27-23-29-25-11-32(23)13-5-6-17-15(7-13)20(38(34,35)26-10-12-3-4-12)22(37-17)28-21(33)14-8-16(14)24/h9,11-14,16,26H,3-8,10H2,1-2H3,(H,27,29)(H,28,33)/t13-,14?,16?/m0/s1.
What are the key properties of N-[(5S)-3-(cyclopropylmethylsulfamoyl)-5-[3-[(3-methoxy-1-methylpyrazol-5-yl)amino]-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-fluorocyclopropane-1-carboxamide?
N-[(5S)-3-(cyclopropylmethylsulfamoyl)-5-[3-[(3-methoxy-1-methylpyrazol-5-yl)amino]-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-fluorocyclopropane-1-carboxamide has a molecular weight of 564.67 g/mol, XLogP of 2.54, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5S)-3-(cyclopropylmethylsulfamoyl)-5-[3-[(3-methoxy-1-methylpyrazol-5-yl)amino]-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-fluorocyclopropane-1-carboxamide is sourced from PubChem (CID 166003744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).