N-[5-[(4-methoxyphenyl)carbamoylamino]-3-(propylsulfamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropanecarboxamide

C23H30N4O5S2 — CID 146278504

IUPACN-[5-[(4-methoxyphenyl)carbamoylamino]-3-(propylsulfamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropanecarboxamide
SMILESCCCNS(=O)(=O)c1c(NC(=O)C2CC2)sc2c1CC(NC(=O)Nc1ccc(OC)cc1)CC2
InChIInChI=1S/C23H30N4O5S2/c1-3-12-24-34(30,31)20-18-13-16(26-23(29)25-15-6-9-17(32-2)10-7-15)8-11-19(18)33-22(20)27-21(28)14-4-5-14/h6-7,9-10,14,16,24H,3-5,8,11-13H2,1-2H3,(H,27,28)(H2,25,26,29)
InChIKeyVIIKMGHLUMHYIG-UHFFFAOYSA-N
MW506.65 g/mol
LogP3.47
Rot. Bonds9

About N-[5-[(4-methoxyphenyl)carbamoylamino]-3-(propylsulfamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropanecarboxamide

N-[5-[(4-methoxyphenyl)carbamoylamino]-3-(propylsulfamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropanecarboxamide (PubChem CID 146278504) has the molecular formula C23H30N4O5S2 and a molecular weight of 506.65 g/mol. Its IUPAC name is N-[5-[(4-methoxyphenyl)carbamoylamino]-3-(propylsulfamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[5-[(4-methoxyphenyl)carbamoylamino]-3-(propylsulfamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropanecarboxamide
PubChem CID146278504
Molecular FormulaC23H30N4O5S2
Molecular Weight506.65 g/mol
Exact Mass506.17
IUPAC NameN-[5-[(4-methoxyphenyl)carbamoylamino]-3-(propylsulfamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropanecarboxamide
SMILESCCCNS(=O)(=O)c1c(NC(=O)C2CC2)sc2c1CC(NC(=O)Nc1ccc(OC)cc1)CC2
InChIInChI=1S/C23H30N4O5S2/c1-3-12-24-34(30,31)20-18-13-16(26-23(29)25-15-6-9-17(32-2)10-7-15)8-11-19(18)33-22(20)27-21(28)14-4-5-14/h6-7,9-10,14,16,24H,3-5,8,11-13H2,1-2H3,(H,27,28)(H2,25,26,29)
InChIKeyVIIKMGHLUMHYIG-UHFFFAOYSA-N
XLogP3.47
TPSA125.63 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.65
LogP ≤ 53.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(4-methoxyphenyl)carbamoylamino]-3-(propylsulfamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropanecarboxamide?
The IUPAC name of N-[5-[(4-methoxyphenyl)carbamoylamino]-3-(propylsulfamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropanecarboxamide (CID 146278504) is N-[5-[(4-methoxyphenyl)carbamoylamino]-3-(propylsulfamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[5-[(4-methoxyphenyl)carbamoylamino]-3-(propylsulfamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[5-[(4-methoxyphenyl)carbamoylamino]-3-(propylsulfamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropanecarboxamide is CCCNS(=O)(=O)c1c(NC(=O)C2CC2)sc2c1CC(NC(=O)Nc1ccc(OC)cc1)CC2.
What is the InChIKey of N-[5-[(4-methoxyphenyl)carbamoylamino]-3-(propylsulfamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropanecarboxamide?
The InChIKey is VIIKMGHLUMHYIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O5S2/c1-3-12-24-34(30,31)20-18-13-16(26-23(29)25-15-6-9-17(32-2)10-7-15)8-11-19(18)33-22(20)27-21(28)14-4-5-14/h6-7,9-10,14,16,24H,3-5,8,11-13H2,1-2H3,(H,27,28)(H2,25,26,29).
What are the key properties of N-[5-[(4-methoxyphenyl)carbamoylamino]-3-(propylsulfamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropanecarboxamide?
N-[5-[(4-methoxyphenyl)carbamoylamino]-3-(propylsulfamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropanecarboxamide has a molecular weight of 506.65 g/mol, XLogP of 3.47, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(4-methoxyphenyl)carbamoylamino]-3-(propylsulfamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropanecarboxamide is sourced from PubChem (CID 146278504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).