N-[(5S)-5-amino-3-[(3-fluorocyclobutyl)sulfamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-fluorocyclopropane-1-carboxamide

C16H21F2N3O3S2 — CID 166003717

IUPACN-[(5S)-5-amino-3-[(3-fluorocyclobutyl)sulfamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-fluorocyclopropane-1-carboxamide
SMILESN[C@H]1CCc2sc(NC(=O)C3CC3F)c(S(=O)(=O)NC3CC(F)C3)c2C1
InChIInChI=1S/C16H21F2N3O3S2/c17-7-3-9(4-7)21-26(23,24)14-11-5-8(19)1-2-13(11)25-16(14)20-15(22)10-6-12(10)18/h7-10,12,21H,1-6,19H2,(H,20,22)/t7?,8-,9?,10?,12?/m0/s1
InChIKeyABOAHRQVRDPTDA-NMDZKINHSA-N
MW405.49 g/mol
LogP1.64
Rot. Bonds5

About N-[(5S)-5-amino-3-[(3-fluorocyclobutyl)sulfamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-fluorocyclopropane-1-carboxamide

N-[(5S)-5-amino-3-[(3-fluorocyclobutyl)sulfamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-fluorocyclopropane-1-carboxamide (PubChem CID 166003717) has the molecular formula C16H21F2N3O3S2 and a molecular weight of 405.49 g/mol. Its IUPAC name is N-[(5S)-5-amino-3-[(3-fluorocyclobutyl)sulfamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-fluorocyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[(5S)-5-amino-3-[(3-fluorocyclobutyl)sulfamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-fluorocyclopropane-1-carboxamide
PubChem CID166003717
Molecular FormulaC16H21F2N3O3S2
Molecular Weight405.49 g/mol
Exact Mass405.10
IUPAC NameN-[(5S)-5-amino-3-[(3-fluorocyclobutyl)sulfamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-fluorocyclopropane-1-carboxamide
SMILESN[C@H]1CCc2sc(NC(=O)C3CC3F)c(S(=O)(=O)NC3CC(F)C3)c2C1
InChIInChI=1S/C16H21F2N3O3S2/c17-7-3-9(4-7)21-26(23,24)14-11-5-8(19)1-2-13(11)25-16(14)20-15(22)10-6-12(10)18/h7-10,12,21H,1-6,19H2,(H,20,22)/t7?,8-,9?,10?,12?/m0/s1
InChIKeyABOAHRQVRDPTDA-NMDZKINHSA-N
XLogP1.64
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.49
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

trans-(1R,2S)-N-[(5S)-5-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]carbamothioylamino]-3-[(3-fluorocyclobutyl)sulfamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-fluorocyclopropane-1-carboxamide
CID 156696610
ethyl (5S)-5-amino-2-[[(1R,2S)-2-fluorocyclopropanecarbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 156696556
(5S)-5-amino-N-(cyclopropylmethyl)-2-[[(1R,2S)-2-fluorocyclopropanecarbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 156696465
N-[(5S)-3-(cyclopropylmethylsulfamoyl)-5-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-fluorocyclopropane-1-carboxamide
CID 166003728
N-[(5S)-3-[(3,3-difluorocyclobutyl)sulfamoyl]-5-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-fluorocyclopropane-1-carboxamide
CID 166003766
N-[(5S)-3-(cyclopropylmethylsulfamoyl)-5-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-fluorocyclopropane-1-carboxamide
CID 166003688
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
trans-(1R,2S)-N-[(5S)-3-(cyclopropylmethylsulfamoyl)-5-[[[3-(difluoromethyl)-1-methylpyrazol-5-yl]amino]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-fluorocyclopropane-1-carboxamide
CID 175156903
N-[(5S)-3-(cyclopropylmethylsulfamoyl)-5-[3-[(3-methoxy-1-methylpyrazol-5-yl)amino]-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-fluorocyclopropane-1-carboxamide
CID 166003744
methyl 5-amino-2-(cyclopropanecarbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 146284326
5-amino-2-(cyclopropanecarbonylamino)-N-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 153377127
N-[(5S)-5-[aminocarbamothioyl-(3-methoxy-1-methylpyrazol-5-yl)amino]-3-[(3,3-difluorocyclobutyl)sulfamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,2-difluorocyclopropane-1-carboxamide
CID 175151835

Frequently Asked Questions

What is the IUPAC name of N-[(5S)-5-amino-3-[(3-fluorocyclobutyl)sulfamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-fluorocyclopropane-1-carboxamide?
The IUPAC name of N-[(5S)-5-amino-3-[(3-fluorocyclobutyl)sulfamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-fluorocyclopropane-1-carboxamide (CID 166003717) is N-[(5S)-5-amino-3-[(3-fluorocyclobutyl)sulfamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-fluorocyclopropane-1-carboxamide.
What is the SMILES notation for N-[(5S)-5-amino-3-[(3-fluorocyclobutyl)sulfamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-fluorocyclopropane-1-carboxamide?
The canonical SMILES for N-[(5S)-5-amino-3-[(3-fluorocyclobutyl)sulfamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-fluorocyclopropane-1-carboxamide is N[C@H]1CCc2sc(NC(=O)C3CC3F)c(S(=O)(=O)NC3CC(F)C3)c2C1.
What is the InChIKey of N-[(5S)-5-amino-3-[(3-fluorocyclobutyl)sulfamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-fluorocyclopropane-1-carboxamide?
The InChIKey is ABOAHRQVRDPTDA-NMDZKINHSA-N. The full InChI is InChI=1S/C16H21F2N3O3S2/c17-7-3-9(4-7)21-26(23,24)14-11-5-8(19)1-2-13(11)25-16(14)20-15(22)10-6-12(10)18/h7-10,12,21H,1-6,19H2,(H,20,22)/t7?,8-,9?,10?,12?/m0/s1.
What are the key properties of N-[(5S)-5-amino-3-[(3-fluorocyclobutyl)sulfamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-fluorocyclopropane-1-carboxamide?
N-[(5S)-5-amino-3-[(3-fluorocyclobutyl)sulfamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-fluorocyclopropane-1-carboxamide has a molecular weight of 405.49 g/mol, XLogP of 1.64, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5S)-5-amino-3-[(3-fluorocyclobutyl)sulfamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-fluorocyclopropane-1-carboxamide is sourced from PubChem (CID 166003717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).