(1S)-2-phenyl-1-[[5-(1,2,3,6-tetrahydropyridin-4-yl)thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid

C19H20N2O4S2 — CID 58703257

IUPAC(1S)-2-phenyl-1-[[5-(1,2,3,6-tetrahydropyridin-4-yl)thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid
SMILESO=C(O)[C@]1(NS(=O)(=O)c2ccc(C3=CCNCC3)s2)CC1c1ccccc1
InChIInChI=1S/C19H20N2O4S2/c22-18(23)19(12-15(19)13-4-2-1-3-5-13)21-27(24,25)17-7-6-16(26-17)14-8-10-20-11-9-14/h1-8,15,20-21H,9-12H2,(H,22,23)/t15?,19-/m0/s1
InChIKeyUASNNVBROLOVMK-FUBQLUNQSA-N
MW404.51 g/mol
LogP2.41
Rot. Bonds6

About (1S)-2-phenyl-1-[[5-(1,2,3,6-tetrahydropyridin-4-yl)thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid

(1S)-2-phenyl-1-[[5-(1,2,3,6-tetrahydropyridin-4-yl)thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid (PubChem CID 58703257) has the molecular formula C19H20N2O4S2 and a molecular weight of 404.51 g/mol. Its IUPAC name is (1S)-2-phenyl-1-[[5-(1,2,3,6-tetrahydropyridin-4-yl)thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name(1S)-2-phenyl-1-[[5-(1,2,3,6-tetrahydropyridin-4-yl)thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid
PubChem CID58703257
Molecular FormulaC19H20N2O4S2
Molecular Weight404.51 g/mol
Exact Mass404.09
IUPAC Name(1S)-2-phenyl-1-[[5-(1,2,3,6-tetrahydropyridin-4-yl)thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid
SMILESO=C(O)[C@]1(NS(=O)(=O)c2ccc(C3=CCNCC3)s2)CC1c1ccccc1
InChIInChI=1S/C19H20N2O4S2/c22-18(23)19(12-15(19)13-4-2-1-3-5-13)21-27(24,25)17-7-6-16(26-17)14-8-10-20-11-9-14/h1-8,15,20-21H,9-12H2,(H,22,23)/t15?,19-/m0/s1
InChIKeyUASNNVBROLOVMK-FUBQLUNQSA-N
XLogP2.41
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

trans-(1S,2R)-1-[[5-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid;trans-(1S,2R)-2-phenyl-1-[[5-(1,2,3,6-tetrahydropyridin-4-yl)thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid;hydrochloride
CID 159089140
CID 143065392
CID 143065392
1-[[5-[2-methyl-5-(trifluoromethyl)-1H-pyrazol-2-ium-3-yl]thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid
CID 59863230
trans-(1S,2R)-1-[[5-(2,4-dichlorophenyl)thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid
CID 67524102
cis-(1S,2S)-2-phenyl-1-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid
CID 59692496
cis-(1S,2S)-1-[[5-[5-(1,1,2,2,2-pentafluoroethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid
CID 59692834
trans-(1R,2S)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-pyridin-3-ylcyclopropane-1-carboxylic acid
CID 67524762
trans-(1R,2S)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[3-(hydroxymethyl)phenyl]cyclopropane-1-carboxylic acid
CID 67524869
trans-(1S,2R)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-(3-methoxycarbonylphenyl)cyclopropane-1-carboxylic acid
CID 67526063
trans-(1R,2S)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-(3-phenylmethoxyphenyl)cyclopropane-1-carboxylic acid
CID 67524207
trans-(1R,2S)-2-[3-(hydroxymethyl)phenyl]-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid
CID 67525569
cis-(1S,2S)-1-[[5-(4-chlorophenyl)-4-methylthiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid
CID 59692322

Frequently Asked Questions

What is the IUPAC name of (1S)-2-phenyl-1-[[5-(1,2,3,6-tetrahydropyridin-4-yl)thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid?
The IUPAC name of (1S)-2-phenyl-1-[[5-(1,2,3,6-tetrahydropyridin-4-yl)thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid (CID 58703257) is (1S)-2-phenyl-1-[[5-(1,2,3,6-tetrahydropyridin-4-yl)thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid.
What is the SMILES notation for (1S)-2-phenyl-1-[[5-(1,2,3,6-tetrahydropyridin-4-yl)thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid?
The canonical SMILES for (1S)-2-phenyl-1-[[5-(1,2,3,6-tetrahydropyridin-4-yl)thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid is O=C(O)[C@]1(NS(=O)(=O)c2ccc(C3=CCNCC3)s2)CC1c1ccccc1.
What is the InChIKey of (1S)-2-phenyl-1-[[5-(1,2,3,6-tetrahydropyridin-4-yl)thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid?
The InChIKey is UASNNVBROLOVMK-FUBQLUNQSA-N. The full InChI is InChI=1S/C19H20N2O4S2/c22-18(23)19(12-15(19)13-4-2-1-3-5-13)21-27(24,25)17-7-6-16(26-17)14-8-10-20-11-9-14/h1-8,15,20-21H,9-12H2,(H,22,23)/t15?,19-/m0/s1.
What are the key properties of (1S)-2-phenyl-1-[[5-(1,2,3,6-tetrahydropyridin-4-yl)thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid?
(1S)-2-phenyl-1-[[5-(1,2,3,6-tetrahydropyridin-4-yl)thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid has a molecular weight of 404.51 g/mol, XLogP of 2.41, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-phenyl-1-[[5-(1,2,3,6-tetrahydropyridin-4-yl)thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 58703257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).