cis-(1S,3S)-2-methyl-1-[[5-(5-methyl-1,2-oxazol-3-yl)thiophen-2-yl]sulfonylamino]-3-phenylcyclopropane-1-carboxylic acid

C19H18N2O5S2 — CID 59692633

IUPACcis-(1S,3S)-2-methyl-1-[[5-(5-methyl-1,2-oxazol-3-yl)thiophen-2-yl]sulfonylamino]-3-phenylcyclopropane-1-carboxylic acid
SMILESCc1cc(-c2ccc(S(=O)(=O)N[C@@]3(C(=O)O)C(C)[C@H]3c3ccccc3)s2)no1
InChIInChI=1S/C19H18N2O5S2/c1-11-10-14(20-26-11)15-8-9-16(27-15)28(24,25)21-19(18(22)23)12(2)17(19)13-6-4-3-5-7-13/h3-10,12,17,21H,1-2H3,(H,22,23)/t12?,17-,19-/m0/s1
InChIKeyKLJQSIXFZNRAJX-AYCODJOZSA-N
MW418.50 g/mol
LogP3.25
Rot. Bonds6

About cis-(1S,3S)-2-methyl-1-[[5-(5-methyl-1,2-oxazol-3-yl)thiophen-2-yl]sulfonylamino]-3-phenylcyclopropane-1-carboxylic acid

cis-(1S,3S)-2-methyl-1-[[5-(5-methyl-1,2-oxazol-3-yl)thiophen-2-yl]sulfonylamino]-3-phenylcyclopropane-1-carboxylic acid (PubChem CID 59692633) has the molecular formula C19H18N2O5S2 and a molecular weight of 418.50 g/mol. Its IUPAC name is cis-(1S,3S)-2-methyl-1-[[5-(5-methyl-1,2-oxazol-3-yl)thiophen-2-yl]sulfonylamino]-3-phenylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,3S)-2-methyl-1-[[5-(5-methyl-1,2-oxazol-3-yl)thiophen-2-yl]sulfonylamino]-3-phenylcyclopropane-1-carboxylic acid
PubChem CID59692633
Molecular FormulaC19H18N2O5S2
Molecular Weight418.50 g/mol
Exact Mass418.07
IUPAC Namecis-(1S,3S)-2-methyl-1-[[5-(5-methyl-1,2-oxazol-3-yl)thiophen-2-yl]sulfonylamino]-3-phenylcyclopropane-1-carboxylic acid
SMILESCc1cc(-c2ccc(S(=O)(=O)N[C@@]3(C(=O)O)C(C)[C@H]3c3ccccc3)s2)no1
InChIInChI=1S/C19H18N2O5S2/c1-11-10-14(20-26-11)15-8-9-16(27-15)28(24,25)21-19(18(22)23)12(2)17(19)13-6-4-3-5-7-13/h3-10,12,17,21H,1-2H3,(H,22,23)/t12?,17-,19-/m0/s1
InChIKeyKLJQSIXFZNRAJX-AYCODJOZSA-N
XLogP3.25
TPSA109.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(1S,2R,3R)-1-[[5-(5-cyano-1,2-oxazol-3-yl)thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid
CID 67524895
(1S,2R,3R)-1-[[5-[5-(methoxymethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid
CID 67524777
(1S,2R,3R)-1-[[5-(5-ethoxycarbonyl-1,2-oxazol-3-yl)thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid
CID 67525230
trans-(1S,3R)-2-methyl-3-phenyl-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxamide
CID 70897881
(1S,2R,3R)-2-methyl-1-[[5-(2-methyl-1,3-benzothiazol-5-yl)thiophen-2-yl]sulfonylamino]-3-phenylcyclopropane-1-carboxylic acid
CID 67524716
cis-(1S,3S)-1-[[5-(2,1,3-benzothiadiazol-5-yl)thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid
CID 59692960
trans-(1S,3R)-1-[[5-(4-chloro-2-fluorophenyl)thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid
CID 70897992
5-(5-methyl-1,2-oxazol-3-yl)-N-[(1S,2R,3R)-2-methyl-3-phenylcyclopropyl]thiophene-2-sulfonamide
CID 67526376
5-(5-methyl-1,2-oxazol-3-yl)-N-[(1S,2R)-2-phenylcyclopropyl]thiophene-2-sulfonamide
CID 67525356
cis-(1S,3S)-2-methyl-3-phenyl-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]furan-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid
CID 59826684
1-[[5-[5-(1,1-difluoroethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]-N-methoxy-2-(methoxymethyl)-N-methyl-3-phenylcyclopropane-1-carboxamide
CID 59294292
trans-(1S,3R)-1-[[5-(4-chloropyrazol-1-yl)thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid
CID 70897999

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3S)-2-methyl-1-[[5-(5-methyl-1,2-oxazol-3-yl)thiophen-2-yl]sulfonylamino]-3-phenylcyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1S,3S)-2-methyl-1-[[5-(5-methyl-1,2-oxazol-3-yl)thiophen-2-yl]sulfonylamino]-3-phenylcyclopropane-1-carboxylic acid (CID 59692633) is cis-(1S,3S)-2-methyl-1-[[5-(5-methyl-1,2-oxazol-3-yl)thiophen-2-yl]sulfonylamino]-3-phenylcyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,3S)-2-methyl-1-[[5-(5-methyl-1,2-oxazol-3-yl)thiophen-2-yl]sulfonylamino]-3-phenylcyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1S,3S)-2-methyl-1-[[5-(5-methyl-1,2-oxazol-3-yl)thiophen-2-yl]sulfonylamino]-3-phenylcyclopropane-1-carboxylic acid is Cc1cc(-c2ccc(S(=O)(=O)N[C@@]3(C(=O)O)C(C)[C@H]3c3ccccc3)s2)no1.
What is the InChIKey of cis-(1S,3S)-2-methyl-1-[[5-(5-methyl-1,2-oxazol-3-yl)thiophen-2-yl]sulfonylamino]-3-phenylcyclopropane-1-carboxylic acid?
The InChIKey is KLJQSIXFZNRAJX-AYCODJOZSA-N. The full InChI is InChI=1S/C19H18N2O5S2/c1-11-10-14(20-26-11)15-8-9-16(27-15)28(24,25)21-19(18(22)23)12(2)17(19)13-6-4-3-5-7-13/h3-10,12,17,21H,1-2H3,(H,22,23)/t12?,17-,19-/m0/s1.
What are the key properties of cis-(1S,3S)-2-methyl-1-[[5-(5-methyl-1,2-oxazol-3-yl)thiophen-2-yl]sulfonylamino]-3-phenylcyclopropane-1-carboxylic acid?
cis-(1S,3S)-2-methyl-1-[[5-(5-methyl-1,2-oxazol-3-yl)thiophen-2-yl]sulfonylamino]-3-phenylcyclopropane-1-carboxylic acid has a molecular weight of 418.50 g/mol, XLogP of 3.25, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3S)-2-methyl-1-[[5-(5-methyl-1,2-oxazol-3-yl)thiophen-2-yl]sulfonylamino]-3-phenylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 59692633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).