N-[(5S)-5-[aminocarbamothioyl-(3-methoxy-1-methylpyrazol-5-yl)amino]-3-[(3,3-difluorocyclobutyl)sulfamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,2-difluorocyclopropane-1-carboxamide

C22H27F4N7O4S3 — CID 175151835

IUPACN-[(5S)-5-[aminocarbamothioyl-(3-methoxy-1-methylpyrazol-5-yl)amino]-3-[(3,3-difluorocyclobutyl)sulfamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,2-difluorocyclopropane-1-carboxamide
SMILESCOc1cc(N(C(=S)NN)[C@H]2CCc3sc(NC(=O)C4CC4(F)F)c(S(=O)(=O)NC4CC(F)(F)C4)c3C2)n(C)n1
InChIInChI=1S/C22H27F4N7O4S3/c1-32-16(6-15(30-32)37-2)33(20(38)29-27)11-3-4-14-12(5-11)17(40(35,36)31-10-7-21(23,24)8-10)19(39-14)28-18(34)13-9-22(13,25)26/h6,10-11,13,31H,3-5,7-9,27H2,1-2H3,(H,28,34)(H,29,38)/t11-,13?/m0/s1
InChIKeySRZFUINPTZGOEB-AMGKYWFPSA-N
MW625.70 g/mol
LogP2.27
Rot. Bonds8

About N-[(5S)-5-[aminocarbamothioyl-(3-methoxy-1-methylpyrazol-5-yl)amino]-3-[(3,3-difluorocyclobutyl)sulfamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,2-difluorocyclopropane-1-carboxamide

N-[(5S)-5-[aminocarbamothioyl-(3-methoxy-1-methylpyrazol-5-yl)amino]-3-[(3,3-difluorocyclobutyl)sulfamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,2-difluorocyclopropane-1-carboxamide (PubChem CID 175151835) has the molecular formula C22H27F4N7O4S3 and a molecular weight of 625.70 g/mol. Its IUPAC name is N-[(5S)-5-[aminocarbamothioyl-(3-methoxy-1-methylpyrazol-5-yl)amino]-3-[(3,3-difluorocyclobutyl)sulfamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,2-difluorocyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[(5S)-5-[aminocarbamothioyl-(3-methoxy-1-methylpyrazol-5-yl)amino]-3-[(3,3-difluorocyclobutyl)sulfamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,2-difluorocyclopropane-1-carboxamide
PubChem CID175151835
Molecular FormulaC22H27F4N7O4S3
Molecular Weight625.70 g/mol
Exact Mass625.12
IUPAC NameN-[(5S)-5-[aminocarbamothioyl-(3-methoxy-1-methylpyrazol-5-yl)amino]-3-[(3,3-difluorocyclobutyl)sulfamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,2-difluorocyclopropane-1-carboxamide
SMILESCOc1cc(N(C(=S)NN)[C@H]2CCc3sc(NC(=O)C4CC4(F)F)c(S(=O)(=O)NC4CC(F)(F)C4)c3C2)n(C)n1
InChIInChI=1S/C22H27F4N7O4S3/c1-32-16(6-15(30-32)37-2)33(20(38)29-27)11-3-4-14-12(5-11)17(40(35,36)31-10-7-21(23,24)8-10)19(39-14)28-18(34)13-9-22(13,25)26/h6,10-11,13,31H,3-5,7-9,27H2,1-2H3,(H,28,34)(H,29,38)/t11-,13?/m0/s1
InChIKeySRZFUINPTZGOEB-AMGKYWFPSA-N
XLogP2.27
TPSA143.61 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.70
LogP ≤ 52.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(5S)-5-[aminocarbamothioyl-(3-methoxy-1-methylpyrazol-5-yl)amino]-3-[(3,3-difluorocyclobutyl)sulfamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,2-difluorocyclopropane-1-carboxamide?
The IUPAC name of N-[(5S)-5-[aminocarbamothioyl-(3-methoxy-1-methylpyrazol-5-yl)amino]-3-[(3,3-difluorocyclobutyl)sulfamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,2-difluorocyclopropane-1-carboxamide (CID 175151835) is N-[(5S)-5-[aminocarbamothioyl-(3-methoxy-1-methylpyrazol-5-yl)amino]-3-[(3,3-difluorocyclobutyl)sulfamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,2-difluorocyclopropane-1-carboxamide.
What is the SMILES notation for N-[(5S)-5-[aminocarbamothioyl-(3-methoxy-1-methylpyrazol-5-yl)amino]-3-[(3,3-difluorocyclobutyl)sulfamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,2-difluorocyclopropane-1-carboxamide?
The canonical SMILES for N-[(5S)-5-[aminocarbamothioyl-(3-methoxy-1-methylpyrazol-5-yl)amino]-3-[(3,3-difluorocyclobutyl)sulfamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,2-difluorocyclopropane-1-carboxamide is COc1cc(N(C(=S)NN)[C@H]2CCc3sc(NC(=O)C4CC4(F)F)c(S(=O)(=O)NC4CC(F)(F)C4)c3C2)n(C)n1.
What is the InChIKey of N-[(5S)-5-[aminocarbamothioyl-(3-methoxy-1-methylpyrazol-5-yl)amino]-3-[(3,3-difluorocyclobutyl)sulfamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,2-difluorocyclopropane-1-carboxamide?
The InChIKey is SRZFUINPTZGOEB-AMGKYWFPSA-N. The full InChI is InChI=1S/C22H27F4N7O4S3/c1-32-16(6-15(30-32)37-2)33(20(38)29-27)11-3-4-14-12(5-11)17(40(35,36)31-10-7-21(23,24)8-10)19(39-14)28-18(34)13-9-22(13,25)26/h6,10-11,13,31H,3-5,7-9,27H2,1-2H3,(H,28,34)(H,29,38)/t11-,13?/m0/s1.
What are the key properties of N-[(5S)-5-[aminocarbamothioyl-(3-methoxy-1-methylpyrazol-5-yl)amino]-3-[(3,3-difluorocyclobutyl)sulfamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,2-difluorocyclopropane-1-carboxamide?
N-[(5S)-5-[aminocarbamothioyl-(3-methoxy-1-methylpyrazol-5-yl)amino]-3-[(3,3-difluorocyclobutyl)sulfamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,2-difluorocyclopropane-1-carboxamide has a molecular weight of 625.70 g/mol, XLogP of 2.27, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5S)-5-[aminocarbamothioyl-(3-methoxy-1-methylpyrazol-5-yl)amino]-3-[(3,3-difluorocyclobutyl)sulfamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,2-difluorocyclopropane-1-carboxamide is sourced from PubChem (CID 175151835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).