N-[5-[1-(ethylamino)ethenyl]-3-(2-methylpropylsulfamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropanecarboxamide

C20H31N3O3S2 — CID 166003698

IUPACN-[5-[1-(ethylamino)ethenyl]-3-(2-methylpropylsulfamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropanecarboxamide
SMILESC=C(NCC)C1CCc2sc(NC(=O)C3CC3)c(S(=O)(=O)NCC(C)C)c2C1
InChIInChI=1S/C20H31N3O3S2/c1-5-21-13(4)15-8-9-17-16(10-15)18(28(25,26)22-11-12(2)3)20(27-17)23-19(24)14-6-7-14/h12,14-15,21-22H,4-11H2,1-3H3,(H,23,24)
InChIKeyORKYMGXPRRBCPB-UHFFFAOYSA-N
MW425.62 g/mol
LogP3.26
Rot. Bonds9

About N-[5-[1-(ethylamino)ethenyl]-3-(2-methylpropylsulfamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropanecarboxamide

N-[5-[1-(ethylamino)ethenyl]-3-(2-methylpropylsulfamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropanecarboxamide (PubChem CID 166003698) has the molecular formula C20H31N3O3S2 and a molecular weight of 425.62 g/mol. Its IUPAC name is N-[5-[1-(ethylamino)ethenyl]-3-(2-methylpropylsulfamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[5-[1-(ethylamino)ethenyl]-3-(2-methylpropylsulfamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropanecarboxamide
PubChem CID166003698
Molecular FormulaC20H31N3O3S2
Molecular Weight425.62 g/mol
Exact Mass425.18
IUPAC NameN-[5-[1-(ethylamino)ethenyl]-3-(2-methylpropylsulfamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropanecarboxamide
SMILESC=C(NCC)C1CCc2sc(NC(=O)C3CC3)c(S(=O)(=O)NCC(C)C)c2C1
InChIInChI=1S/C20H31N3O3S2/c1-5-21-13(4)15-8-9-17-16(10-15)18(28(25,26)22-11-12(2)3)20(27-17)23-19(24)14-6-7-14/h12,14-15,21-22H,4-11H2,1-3H3,(H,23,24)
InChIKeyORKYMGXPRRBCPB-UHFFFAOYSA-N
XLogP3.26
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.62
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-(2-methylpropylsulfamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropanecarboxamide
CID 146278566
N-[5-methyl-3-(2-methylpropyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropanecarboxamide
CID 146284606
5-amino-2-(cyclopropanecarbonylamino)-N-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 153377127
N-[5-[(4-methoxyphenyl)carbamoylamino]-3-(propylsulfamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropanecarboxamide
CID 146278504
N-[3-(cyclopropylmethylsulfamoyl)-5-[[3-(difluoromethoxy)-1-methylpyrazol-5-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropanecarboxamide
CID 156696371
2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-(3-methylbut-3-en-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 146284362
(5S)-2-(cyclopropanecarbonylamino)-5-[3-[(2,5-dimethylpyrazol-3-yl)amino]-1,2,4-triazol-4-yl]-N-(2-methylpropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 146278667
5-(N-carbamoyl-4-methoxyanilino)-2-(cyclopropanecarbonylamino)-N-(2-methylpropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 175153201
methyl 5-amino-2-(cyclopropanecarbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 146284326
2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[[ethylamino-(methylideneamino)methyl]-methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 146284227
(5S)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[3-(2-methylpropylamino)-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide;molecular hydrogen
CID 167598765
N-[(5S)-5-[[3-(difluoromethoxy)-1-methylpyrazol-5-yl]carbamothioylamino]-3-[(3-fluorocyclobutyl)sulfamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropanecarboxamide
CID 156754772

Frequently Asked Questions

What is the IUPAC name of N-[5-[1-(ethylamino)ethenyl]-3-(2-methylpropylsulfamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropanecarboxamide?
The IUPAC name of N-[5-[1-(ethylamino)ethenyl]-3-(2-methylpropylsulfamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropanecarboxamide (CID 166003698) is N-[5-[1-(ethylamino)ethenyl]-3-(2-methylpropylsulfamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[5-[1-(ethylamino)ethenyl]-3-(2-methylpropylsulfamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[5-[1-(ethylamino)ethenyl]-3-(2-methylpropylsulfamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropanecarboxamide is C=C(NCC)C1CCc2sc(NC(=O)C3CC3)c(S(=O)(=O)NCC(C)C)c2C1.
What is the InChIKey of N-[5-[1-(ethylamino)ethenyl]-3-(2-methylpropylsulfamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropanecarboxamide?
The InChIKey is ORKYMGXPRRBCPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O3S2/c1-5-21-13(4)15-8-9-17-16(10-15)18(28(25,26)22-11-12(2)3)20(27-17)23-19(24)14-6-7-14/h12,14-15,21-22H,4-11H2,1-3H3,(H,23,24).
What are the key properties of N-[5-[1-(ethylamino)ethenyl]-3-(2-methylpropylsulfamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropanecarboxamide?
N-[5-[1-(ethylamino)ethenyl]-3-(2-methylpropylsulfamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropanecarboxamide has a molecular weight of 425.62 g/mol, XLogP of 3.26, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[1-(ethylamino)ethenyl]-3-(2-methylpropylsulfamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropanecarboxamide is sourced from PubChem (CID 166003698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).