3-[4-[[1-(2-methoxyphenyl)cyclopropanecarbonyl]sulfamoylmethyl]phenyl]-N,N,5,7-tetramethyl-1-benzothiophene-2-carboxamide

C31H32N2O5S2 — CID 53320541

IUPAC3-[4-[[1-(2-methoxyphenyl)cyclopropanecarbonyl]sulfamoylmethyl]phenyl]-N,N,5,7-tetramethyl-1-benzothiophene-2-carboxamide
SMILESCOc1ccccc1C1(C(=O)NS(=O)(=O)Cc2ccc(-c3c(C(=O)N(C)C)sc4c(C)cc(C)cc34)cc2)CC1
InChIInChI=1S/C31H32N2O5S2/c1-19-16-20(2)27-23(17-19)26(28(39-27)29(34)33(3)4)22-12-10-21(11-13-22)18-40(36,37)32-30(35)31(14-15-31)24-8-6-7-9-25(24)38-5/h6-13,16-17H,14-15,18H2,1-5H3,(H,32,35)
InChIKeyJCRACIQTBPKNNQ-UHFFFAOYSA-N
MW576.74 g/mol
LogP5.57
Rot. Bonds8

About 3-[4-[[1-(2-methoxyphenyl)cyclopropanecarbonyl]sulfamoylmethyl]phenyl]-N,N,5,7-tetramethyl-1-benzothiophene-2-carboxamide

3-[4-[[1-(2-methoxyphenyl)cyclopropanecarbonyl]sulfamoylmethyl]phenyl]-N,N,5,7-tetramethyl-1-benzothiophene-2-carboxamide (PubChem CID 53320541) has the molecular formula C31H32N2O5S2 and a molecular weight of 576.74 g/mol. Its IUPAC name is 3-[4-[[1-(2-methoxyphenyl)cyclopropanecarbonyl]sulfamoylmethyl]phenyl]-N,N,5,7-tetramethyl-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-[4-[[1-(2-methoxyphenyl)cyclopropanecarbonyl]sulfamoylmethyl]phenyl]-N,N,5,7-tetramethyl-1-benzothiophene-2-carboxamide
PubChem CID53320541
Molecular FormulaC31H32N2O5S2
Molecular Weight576.74 g/mol
Exact Mass576.18
IUPAC Name3-[4-[[1-(2-methoxyphenyl)cyclopropanecarbonyl]sulfamoylmethyl]phenyl]-N,N,5,7-tetramethyl-1-benzothiophene-2-carboxamide
SMILESCOc1ccccc1C1(C(=O)NS(=O)(=O)Cc2ccc(-c3c(C(=O)N(C)C)sc4c(C)cc(C)cc34)cc2)CC1
InChIInChI=1S/C31H32N2O5S2/c1-19-16-20(2)27-23(17-19)26(28(39-27)29(34)33(3)4)22-12-10-21(11-13-22)18-40(36,37)32-30(35)31(14-15-31)24-8-6-7-9-25(24)38-5/h6-13,16-17H,14-15,18H2,1-5H3,(H,32,35)
InChIKeyJCRACIQTBPKNNQ-UHFFFAOYSA-N
XLogP5.57
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.74
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[1-(2-methoxyphenyl)cyclopropanecarbonyl]sulfamoylmethyl]phenyl]-N,N,5,7-tetramethyl-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-[4-[[1-(2-methoxyphenyl)cyclopropanecarbonyl]sulfamoylmethyl]phenyl]-N,N,5,7-tetramethyl-1-benzothiophene-2-carboxamide (CID 53320541) is 3-[4-[[1-(2-methoxyphenyl)cyclopropanecarbonyl]sulfamoylmethyl]phenyl]-N,N,5,7-tetramethyl-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-[4-[[1-(2-methoxyphenyl)cyclopropanecarbonyl]sulfamoylmethyl]phenyl]-N,N,5,7-tetramethyl-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-[4-[[1-(2-methoxyphenyl)cyclopropanecarbonyl]sulfamoylmethyl]phenyl]-N,N,5,7-tetramethyl-1-benzothiophene-2-carboxamide is COc1ccccc1C1(C(=O)NS(=O)(=O)Cc2ccc(-c3c(C(=O)N(C)C)sc4c(C)cc(C)cc34)cc2)CC1.
What is the InChIKey of 3-[4-[[1-(2-methoxyphenyl)cyclopropanecarbonyl]sulfamoylmethyl]phenyl]-N,N,5,7-tetramethyl-1-benzothiophene-2-carboxamide?
The InChIKey is JCRACIQTBPKNNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N2O5S2/c1-19-16-20(2)27-23(17-19)26(28(39-27)29(34)33(3)4)22-12-10-21(11-13-22)18-40(36,37)32-30(35)31(14-15-31)24-8-6-7-9-25(24)38-5/h6-13,16-17H,14-15,18H2,1-5H3,(H,32,35).
What are the key properties of 3-[4-[[1-(2-methoxyphenyl)cyclopropanecarbonyl]sulfamoylmethyl]phenyl]-N,N,5,7-tetramethyl-1-benzothiophene-2-carboxamide?
3-[4-[[1-(2-methoxyphenyl)cyclopropanecarbonyl]sulfamoylmethyl]phenyl]-N,N,5,7-tetramethyl-1-benzothiophene-2-carboxamide has a molecular weight of 576.74 g/mol, XLogP of 5.57, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[1-(2-methoxyphenyl)cyclopropanecarbonyl]sulfamoylmethyl]phenyl]-N,N,5,7-tetramethyl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 53320541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).