4-[(Z)-3-amino-3-sulfanylprop-1-enyl]-1-methyl-5-[(3,4,5-trifluorophenyl)carbamoyl]pyrrole-3-sulfinic acid

C15H14F3N3O3S2 — CID 139471007

IUPAC4-[(Z)-3-amino-3-sulfanylprop-1-enyl]-1-methyl-5-[(3,4,5-trifluorophenyl)carbamoyl]pyrrole-3-sulfinic acid
SMILESCn1cc(S(=O)O)c(/C=C\C(N)S)c1C(=O)Nc1cc(F)c(F)c(F)c1
InChIInChI=1S/C15H14F3N3O3S2/c1-21-6-11(26(23)24)8(2-3-12(19)25)14(21)15(22)20-7-4-9(16)13(18)10(17)5-7/h2-6,12,25H,19H2,1H3,(H,20,22)(H,23,24)/b3-2-
InChIKeyYGEPORMHHDCNBI-IHWYPQMZSA-N
MW405.42 g/mol
LogP2.50
Rot. Bonds5

About 4-[(Z)-3-amino-3-sulfanylprop-1-enyl]-1-methyl-5-[(3,4,5-trifluorophenyl)carbamoyl]pyrrole-3-sulfinic acid

4-[(Z)-3-amino-3-sulfanylprop-1-enyl]-1-methyl-5-[(3,4,5-trifluorophenyl)carbamoyl]pyrrole-3-sulfinic acid (PubChem CID 139471007) has the molecular formula C15H14F3N3O3S2 and a molecular weight of 405.42 g/mol. Its IUPAC name is 4-[(Z)-3-amino-3-sulfanylprop-1-enyl]-1-methyl-5-[(3,4,5-trifluorophenyl)carbamoyl]pyrrole-3-sulfinic acid.

Molecular Properties

Compound Name4-[(Z)-3-amino-3-sulfanylprop-1-enyl]-1-methyl-5-[(3,4,5-trifluorophenyl)carbamoyl]pyrrole-3-sulfinic acid
PubChem CID139471007
Molecular FormulaC15H14F3N3O3S2
Molecular Weight405.42 g/mol
Exact Mass405.04
IUPAC Name4-[(Z)-3-amino-3-sulfanylprop-1-enyl]-1-methyl-5-[(3,4,5-trifluorophenyl)carbamoyl]pyrrole-3-sulfinic acid
SMILESCn1cc(S(=O)O)c(/C=C\C(N)S)c1C(=O)Nc1cc(F)c(F)c(F)c1
InChIInChI=1S/C15H14F3N3O3S2/c1-21-6-11(26(23)24)8(2-3-12(19)25)14(21)15(22)20-7-4-9(16)13(18)10(17)5-7/h2-6,12,25H,19H2,1H3,(H,20,22)(H,23,24)/b3-2-
InChIKeyYGEPORMHHDCNBI-IHWYPQMZSA-N
XLogP2.50
TPSA97.35 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.42
LogP ≤ 52.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-[(tert-butylamino)sulfanylamino]-3-chloro-1-methyl-N-(3,4,5-trifluorophenyl)pyrrole-2-carboxamide
CID 142392399
3-fluoro-1-methyl-4-[1-(methylsulfamoyl)pyrrolidin-3-yl]sulfinamoyl-N-(3,4,5-trifluorophenyl)pyrrole-2-carboxamide
CID 156647666
1,1-dihydroxy-3-[(1S)-1-hydroxyethyl]-7-methyl-N-(3,4,5-trifluorophenyl)-4,5-dihydro-2H-pyrrolo[3,4-d]triazepin-1-ium-6-carboxamide
CID 175101641
3-fluoro-4-[[(1R,2S)-2-(hydroxymethyl)cyclopentyl]sulfamoyl]-1-methyl-N-(3,4,5-trifluorophenyl)pyrrole-2-carboxamide
CID 146336997
3-fluoro-4-[[2-(hydroxymethyl)cyclopentyl]sulfamoyl]-1-methyl-N-(3,4,5-trifluorophenyl)pyrrole-2-carboxamide
CID 146336996
3-chloro-1-methyl-4-[[1-(trifluoromethyl)cyclopropyl]sulfamoylamino]-N-(3,4,5-trifluorophenyl)pyrrole-2-carboxamide
CID 162608482
3-(1-hydroxyethyl)-1-imino-7-methyl-1-oxo-N-(3,4,5-trifluorophenyl)-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 155426178
4-amino-3-ethyl-1-methyl-N-(3,4,5-trifluorophenyl)pyrazole-5-carboxamide
CID 66117392
N-(3,4-difluorophenyl)-1-methyl-3-[(E)-prop-1-enyl]-4-(1,1,1-trifluoropropan-2-ylsulfamoyl)pyrrole-2-carboxamide
CID 139462791
3-chloro-N-(3-chloro-4,5-difluorophenyl)-1-methyl-4-(1,1,1-trifluoropropan-2-ylsulfamoylamino)pyrrole-2-carboxamide
CID 142392507
7-methyl-1-methylimino-3-propan-2-yl-N-(3,4,5-trifluorophenyl)-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 146607575
13-[(2S)-2-aminopropanoyl]-6-methyl-3,3-dioxo-N-(3,4,5-trifluorophenyl)-9-oxa-3λ6-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide
CID 146346524

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-3-amino-3-sulfanylprop-1-enyl]-1-methyl-5-[(3,4,5-trifluorophenyl)carbamoyl]pyrrole-3-sulfinic acid?
The IUPAC name of 4-[(Z)-3-amino-3-sulfanylprop-1-enyl]-1-methyl-5-[(3,4,5-trifluorophenyl)carbamoyl]pyrrole-3-sulfinic acid (CID 139471007) is 4-[(Z)-3-amino-3-sulfanylprop-1-enyl]-1-methyl-5-[(3,4,5-trifluorophenyl)carbamoyl]pyrrole-3-sulfinic acid.
What is the SMILES notation for 4-[(Z)-3-amino-3-sulfanylprop-1-enyl]-1-methyl-5-[(3,4,5-trifluorophenyl)carbamoyl]pyrrole-3-sulfinic acid?
The canonical SMILES for 4-[(Z)-3-amino-3-sulfanylprop-1-enyl]-1-methyl-5-[(3,4,5-trifluorophenyl)carbamoyl]pyrrole-3-sulfinic acid is Cn1cc(S(=O)O)c(/C=C\C(N)S)c1C(=O)Nc1cc(F)c(F)c(F)c1.
What is the InChIKey of 4-[(Z)-3-amino-3-sulfanylprop-1-enyl]-1-methyl-5-[(3,4,5-trifluorophenyl)carbamoyl]pyrrole-3-sulfinic acid?
The InChIKey is YGEPORMHHDCNBI-IHWYPQMZSA-N. The full InChI is InChI=1S/C15H14F3N3O3S2/c1-21-6-11(26(23)24)8(2-3-12(19)25)14(21)15(22)20-7-4-9(16)13(18)10(17)5-7/h2-6,12,25H,19H2,1H3,(H,20,22)(H,23,24)/b3-2-.
What are the key properties of 4-[(Z)-3-amino-3-sulfanylprop-1-enyl]-1-methyl-5-[(3,4,5-trifluorophenyl)carbamoyl]pyrrole-3-sulfinic acid?
4-[(Z)-3-amino-3-sulfanylprop-1-enyl]-1-methyl-5-[(3,4,5-trifluorophenyl)carbamoyl]pyrrole-3-sulfinic acid has a molecular weight of 405.42 g/mol, XLogP of 2.50, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-3-amino-3-sulfanylprop-1-enyl]-1-methyl-5-[(3,4,5-trifluorophenyl)carbamoyl]pyrrole-3-sulfinic acid is sourced from PubChem (CID 139471007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).