[(Z)-[3-[[2-(4-fluorophenyl)-2-hydroxyethyl]-methylsulfamoyl]-5,6-dihydro-4H-1-benzothiophen-7-ylidene]amino] N-(2-methoxyphenyl)carbamate

C25H26FN3O6S2 — CID 21098688

IUPAC[(Z)-[3-[[2-(4-fluorophenyl)-2-hydroxyethyl]-methylsulfamoyl]-5,6-dihydro-4H-1-benzothiophen-7-ylidene]amino] N-(2-methoxyphenyl)carbamate
SMILESCOc1ccccc1NC(=O)O/N=C1/CCCc2c(S(=O)(=O)N(C)CC(O)c3ccc(F)cc3)csc21
InChIInChI=1S/C25H26FN3O6S2/c1-29(14-21(30)16-10-12-17(26)13-11-16)37(32,33)23-15-36-24-18(23)6-5-8-20(24)28-35-25(31)27-19-7-3-4-9-22(19)34-2/h3-4,7,9-13,15,21,30H,5-6,8,14H2,1-2H3,(H,27,31)/b28-20-
InChIKeyQUWQTFREFWYAQQ-RRAHZORUSA-N
MW547.63 g/mol
LogP4.54
Rot. Bonds8

About [(Z)-[3-[[2-(4-fluorophenyl)-2-hydroxyethyl]-methylsulfamoyl]-5,6-dihydro-4H-1-benzothiophen-7-ylidene]amino] N-(2-methoxyphenyl)carbamate

[(Z)-[3-[[2-(4-fluorophenyl)-2-hydroxyethyl]-methylsulfamoyl]-5,6-dihydro-4H-1-benzothiophen-7-ylidene]amino] N-(2-methoxyphenyl)carbamate (PubChem CID 21098688) has the molecular formula C25H26FN3O6S2 and a molecular weight of 547.63 g/mol. Its IUPAC name is [(Z)-[3-[[2-(4-fluorophenyl)-2-hydroxyethyl]-methylsulfamoyl]-5,6-dihydro-4H-1-benzothiophen-7-ylidene]amino] N-(2-methoxyphenyl)carbamate.

Molecular Properties

Compound Name[(Z)-[3-[[2-(4-fluorophenyl)-2-hydroxyethyl]-methylsulfamoyl]-5,6-dihydro-4H-1-benzothiophen-7-ylidene]amino] N-(2-methoxyphenyl)carbamate
PubChem CID21098688
Molecular FormulaC25H26FN3O6S2
Molecular Weight547.63 g/mol
Exact Mass547.12
IUPAC Name[(Z)-[3-[[2-(4-fluorophenyl)-2-hydroxyethyl]-methylsulfamoyl]-5,6-dihydro-4H-1-benzothiophen-7-ylidene]amino] N-(2-methoxyphenyl)carbamate
SMILESCOc1ccccc1NC(=O)O/N=C1/CCCc2c(S(=O)(=O)N(C)CC(O)c3ccc(F)cc3)csc21
InChIInChI=1S/C25H26FN3O6S2/c1-29(14-21(30)16-10-12-17(26)13-11-16)37(32,33)23-15-36-24-18(23)6-5-8-20(24)28-35-25(31)27-19-7-3-4-9-22(19)34-2/h3-4,7,9-13,15,21,30H,5-6,8,14H2,1-2H3,(H,27,31)/b28-20-
InChIKeyQUWQTFREFWYAQQ-RRAHZORUSA-N
XLogP4.54
TPSA117.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.63
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[[3-[[2-(4-fluorophenyl)-2-hydroxyethyl]-methylsulfamoyl]-5,6-dihydro-4H-1-benzothiophen-7-ylidene]amino] N-propan-2-ylcarbamate
CID 72803456
tert-butyl N-[3-[[2-(4-fluorophenyl)-2-hydroxyethyl]-methylsulfamoyl]thiophen-2-yl]carbamate
CID 69413728
N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-N,2-dimethylbenzenesulfonamide
CID 110291307
2-[ethyl-[2-[1-(4-fluorophenyl)ethylamino]-2-oxoethyl]amino]-N-(2-methoxyphenyl)acetamide
CID 46561149
1-[(1R,2S)-1-(4-fluorophenyl)-1-hydroxypropan-2-yl]-3-(2-methoxyphenyl)urea
CID 95979768
2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(2-methoxyphenyl)acetamide
CID 53280206
4-fluoro-N-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-N-methylbenzenesulfonamide
CID 110291005
4-(dimethylsulfamoyl)-N-(2-methoxyphenyl)thiophene-2-carboxamide
CID 6503057
2-[(5-fluoro-2-methoxyphenyl)sulfonyl-methylamino]-N-[(1S)-1-(4-fluorophenyl)ethyl]acetamide
CID 30168616
3-(2-methoxyphenyl)-1,1-dimethylurea
CID 4216204
N-(2-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 748470
N-(2-fluorophenyl)-2-[(2-methoxy-5-propan-2-ylphenyl)sulfonyl-methylamino]acetamide
CID 30168349

Frequently Asked Questions

What is the IUPAC name of [(Z)-[3-[[2-(4-fluorophenyl)-2-hydroxyethyl]-methylsulfamoyl]-5,6-dihydro-4H-1-benzothiophen-7-ylidene]amino] N-(2-methoxyphenyl)carbamate?
The IUPAC name of [(Z)-[3-[[2-(4-fluorophenyl)-2-hydroxyethyl]-methylsulfamoyl]-5,6-dihydro-4H-1-benzothiophen-7-ylidene]amino] N-(2-methoxyphenyl)carbamate (CID 21098688) is [(Z)-[3-[[2-(4-fluorophenyl)-2-hydroxyethyl]-methylsulfamoyl]-5,6-dihydro-4H-1-benzothiophen-7-ylidene]amino] N-(2-methoxyphenyl)carbamate.
What is the SMILES notation for [(Z)-[3-[[2-(4-fluorophenyl)-2-hydroxyethyl]-methylsulfamoyl]-5,6-dihydro-4H-1-benzothiophen-7-ylidene]amino] N-(2-methoxyphenyl)carbamate?
The canonical SMILES for [(Z)-[3-[[2-(4-fluorophenyl)-2-hydroxyethyl]-methylsulfamoyl]-5,6-dihydro-4H-1-benzothiophen-7-ylidene]amino] N-(2-methoxyphenyl)carbamate is COc1ccccc1NC(=O)O/N=C1/CCCc2c(S(=O)(=O)N(C)CC(O)c3ccc(F)cc3)csc21.
What is the InChIKey of [(Z)-[3-[[2-(4-fluorophenyl)-2-hydroxyethyl]-methylsulfamoyl]-5,6-dihydro-4H-1-benzothiophen-7-ylidene]amino] N-(2-methoxyphenyl)carbamate?
The InChIKey is QUWQTFREFWYAQQ-RRAHZORUSA-N. The full InChI is InChI=1S/C25H26FN3O6S2/c1-29(14-21(30)16-10-12-17(26)13-11-16)37(32,33)23-15-36-24-18(23)6-5-8-20(24)28-35-25(31)27-19-7-3-4-9-22(19)34-2/h3-4,7,9-13,15,21,30H,5-6,8,14H2,1-2H3,(H,27,31)/b28-20-.
What are the key properties of [(Z)-[3-[[2-(4-fluorophenyl)-2-hydroxyethyl]-methylsulfamoyl]-5,6-dihydro-4H-1-benzothiophen-7-ylidene]amino] N-(2-methoxyphenyl)carbamate?
[(Z)-[3-[[2-(4-fluorophenyl)-2-hydroxyethyl]-methylsulfamoyl]-5,6-dihydro-4H-1-benzothiophen-7-ylidene]amino] N-(2-methoxyphenyl)carbamate has a molecular weight of 547.63 g/mol, XLogP of 4.54, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[3-[[2-(4-fluorophenyl)-2-hydroxyethyl]-methylsulfamoyl]-5,6-dihydro-4H-1-benzothiophen-7-ylidene]amino] N-(2-methoxyphenyl)carbamate is sourced from PubChem (CID 21098688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).