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

C23H20N2O4S3 — CID 67524716

IUPAC(1S,2R,3R)-2-methyl-1-[[5-(2-methyl-1,3-benzothiazol-5-yl)thiophen-2-yl]sulfonylamino]-3-phenylcyclopropane-1-carboxylic acid
SMILESCc1nc2cc(-c3ccc(S(=O)(=O)N[C@@]4(C(=O)O)[C@H](C)[C@@H]4c4ccccc4)s3)ccc2s1
InChIInChI=1S/C23H20N2O4S3/c1-13-21(15-6-4-3-5-7-15)23(13,22(26)27)25-32(28,29)20-11-10-18(31-20)16-8-9-19-17(12-16)24-14(2)30-19/h3-13,21,25H,1-2H3,(H,26,27)/t13-,21-,23+/m1/s1
InChIKeyNQOBXHAACLNVQX-ZGWOSQSPSA-N
MW484.62 g/mol
LogP4.87
Rot. Bonds6

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

(1S,2R,3R)-2-methyl-1-[[5-(2-methyl-1,3-benzothiazol-5-yl)thiophen-2-yl]sulfonylamino]-3-phenylcyclopropane-1-carboxylic acid (PubChem CID 67524716) has the molecular formula C23H20N2O4S3 and a molecular weight of 484.62 g/mol. Its IUPAC name is (1S,2R,3R)-2-methyl-1-[[5-(2-methyl-1,3-benzothiazol-5-yl)thiophen-2-yl]sulfonylamino]-3-phenylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,3R)-2-methyl-1-[[5-(2-methyl-1,3-benzothiazol-5-yl)thiophen-2-yl]sulfonylamino]-3-phenylcyclopropane-1-carboxylic acid
PubChem CID67524716
Molecular FormulaC23H20N2O4S3
Molecular Weight484.62 g/mol
Exact Mass484.06
IUPAC Name(1S,2R,3R)-2-methyl-1-[[5-(2-methyl-1,3-benzothiazol-5-yl)thiophen-2-yl]sulfonylamino]-3-phenylcyclopropane-1-carboxylic acid
SMILESCc1nc2cc(-c3ccc(S(=O)(=O)N[C@@]4(C(=O)O)[C@H](C)[C@@H]4c4ccccc4)s3)ccc2s1
InChIInChI=1S/C23H20N2O4S3/c1-13-21(15-6-4-3-5-7-15)23(13,22(26)27)25-32(28,29)20-11-10-18(31-20)16-8-9-19-17(12-16)24-14(2)30-19/h3-13,21,25H,1-2H3,(H,26,27)/t13-,21-,23+/m1/s1
InChIKeyNQOBXHAACLNVQX-ZGWOSQSPSA-N
XLogP4.87
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.62
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1S,2R,3R)-2-methyl-1-[[5-(2-methyl-1,3-benzothiazol-5-yl)thiophen-2-yl]sulfonylamino]-3-phenylcyclopropane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

cis-(1S,3S)-1-[[5-(2,1,3-benzothiadiazol-5-yl)thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid
CID 59692960
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
(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-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
cis-tert-butyl (1S,2S)-1-[[5-[5-(1,1-difluoroethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylate
CID 59692326
tert-butyl (1S,2R,3R)-2-methyl-3-phenyl-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylate
CID 67524730
trans-(1S,3R)-1-[[5-(4-chloropyrazol-1-yl)thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid
CID 70897999
trans-(1S,3R)-1-[[5-[4-(hydroxymethyl)pyrazol-1-yl]thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid
CID 70897921
(1S,2R,3R)-1-[[5-(4-chloropyrazol-1-yl)-4-methylthiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid
CID 52951843
(1R,1aS,6aS)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-6,6a-dihydro-1aH-cyclopropa[a]indene-1-carboxylic acid
CID 67525857
5-(2,1,3-benzothiadiazol-5-yl)-N-[(1S,2R,3R)-2-methyl-3-phenylcyclopropyl]thiophene-2-sulfonamide
CID 67525907

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R)-2-methyl-1-[[5-(2-methyl-1,3-benzothiazol-5-yl)thiophen-2-yl]sulfonylamino]-3-phenylcyclopropane-1-carboxylic acid?
The IUPAC name of (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) is (1S,2R,3R)-2-methyl-1-[[5-(2-methyl-1,3-benzothiazol-5-yl)thiophen-2-yl]sulfonylamino]-3-phenylcyclopropane-1-carboxylic acid.
What is the SMILES notation for (1S,2R,3R)-2-methyl-1-[[5-(2-methyl-1,3-benzothiazol-5-yl)thiophen-2-yl]sulfonylamino]-3-phenylcyclopropane-1-carboxylic acid?
The canonical SMILES for (1S,2R,3R)-2-methyl-1-[[5-(2-methyl-1,3-benzothiazol-5-yl)thiophen-2-yl]sulfonylamino]-3-phenylcyclopropane-1-carboxylic acid is Cc1nc2cc(-c3ccc(S(=O)(=O)N[C@@]4(C(=O)O)[C@H](C)[C@@H]4c4ccccc4)s3)ccc2s1.
What is the InChIKey of (1S,2R,3R)-2-methyl-1-[[5-(2-methyl-1,3-benzothiazol-5-yl)thiophen-2-yl]sulfonylamino]-3-phenylcyclopropane-1-carboxylic acid?
The InChIKey is NQOBXHAACLNVQX-ZGWOSQSPSA-N. The full InChI is InChI=1S/C23H20N2O4S3/c1-13-21(15-6-4-3-5-7-15)23(13,22(26)27)25-32(28,29)20-11-10-18(31-20)16-8-9-19-17(12-16)24-14(2)30-19/h3-13,21,25H,1-2H3,(H,26,27)/t13-,21-,23+/m1/s1.
What are the key properties of (1S,2R,3R)-2-methyl-1-[[5-(2-methyl-1,3-benzothiazol-5-yl)thiophen-2-yl]sulfonylamino]-3-phenylcyclopropane-1-carboxylic acid?
(1S,2R,3R)-2-methyl-1-[[5-(2-methyl-1,3-benzothiazol-5-yl)thiophen-2-yl]sulfonylamino]-3-phenylcyclopropane-1-carboxylic acid has a molecular weight of 484.62 g/mol, XLogP of 4.87, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R)-2-methyl-1-[[5-(2-methyl-1,3-benzothiazol-5-yl)thiophen-2-yl]sulfonylamino]-3-phenylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 67524716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).