trans-(1R,2S)-1-[[5-(5-chloro-2-pyridinyl)thiophen-2-yl]sulfonylamino]-2-[3-(methoxymethyl)phenyl]cyclopropane-1-carboxylic acid

C21H19ClN2O5S2 — CID 67525080

IUPACtrans-(1R,2S)-1-[[5-(5-chloro-2-pyridinyl)thiophen-2-yl]sulfonylamino]-2-[3-(methoxymethyl)phenyl]cyclopropane-1-carboxylic acid
SMILESCOCc1cccc([C@@H]2C[C@]2(NS(=O)(=O)c2ccc(-c3ccc(Cl)cn3)s2)C(=O)O)c1
InChIInChI=1S/C21H19ClN2O5S2/c1-29-12-13-3-2-4-14(9-13)16-10-21(16,20(25)26)24-31(27,28)19-8-7-18(30-19)17-6-5-15(22)11-23-17/h2-9,11,16,24H,10,12H2,1H3,(H,25,26)/t16-,21+/m0/s1
InChIKeyQNYTYZQIKUOLMY-HRAATJIYSA-N
MW478.98 g/mol
LogP3.90
Rot. Bonds8

About trans-(1R,2S)-1-[[5-(5-chloro-2-pyridinyl)thiophen-2-yl]sulfonylamino]-2-[3-(methoxymethyl)phenyl]cyclopropane-1-carboxylic acid

trans-(1R,2S)-1-[[5-(5-chloro-2-pyridinyl)thiophen-2-yl]sulfonylamino]-2-[3-(methoxymethyl)phenyl]cyclopropane-1-carboxylic acid (PubChem CID 67525080) has the molecular formula C21H19ClN2O5S2 and a molecular weight of 478.98 g/mol. Its IUPAC name is trans-(1R,2S)-1-[[5-(5-chloro-2-pyridinyl)thiophen-2-yl]sulfonylamino]-2-[3-(methoxymethyl)phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2S)-1-[[5-(5-chloro-2-pyridinyl)thiophen-2-yl]sulfonylamino]-2-[3-(methoxymethyl)phenyl]cyclopropane-1-carboxylic acid
PubChem CID67525080
Molecular FormulaC21H19ClN2O5S2
Molecular Weight478.98 g/mol
Exact Mass478.04
IUPAC Nametrans-(1R,2S)-1-[[5-(5-chloro-2-pyridinyl)thiophen-2-yl]sulfonylamino]-2-[3-(methoxymethyl)phenyl]cyclopropane-1-carboxylic acid
SMILESCOCc1cccc([C@@H]2C[C@]2(NS(=O)(=O)c2ccc(-c3ccc(Cl)cn3)s2)C(=O)O)c1
InChIInChI=1S/C21H19ClN2O5S2/c1-29-12-13-3-2-4-14(9-13)16-10-21(16,20(25)26)24-31(27,28)19-8-7-18(30-19)17-6-5-15(22)11-23-17/h2-9,11,16,24H,10,12H2,1H3,(H,25,26)/t16-,21+/m0/s1
InChIKeyQNYTYZQIKUOLMY-HRAATJIYSA-N
XLogP3.90
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.98
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2S)-1-[[5-(5-chloro-2-pyridinyl)thiophen-2-yl]sulfonylamino]-2-[3-(methoxymethyl)phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1R,2S)-1-[[5-(5-chloro-2-pyridinyl)thiophen-2-yl]sulfonylamino]-2-[3-(methoxymethyl)phenyl]cyclopropane-1-carboxylic acid (CID 67525080) is trans-(1R,2S)-1-[[5-(5-chloro-2-pyridinyl)thiophen-2-yl]sulfonylamino]-2-[3-(methoxymethyl)phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2S)-1-[[5-(5-chloro-2-pyridinyl)thiophen-2-yl]sulfonylamino]-2-[3-(methoxymethyl)phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2S)-1-[[5-(5-chloro-2-pyridinyl)thiophen-2-yl]sulfonylamino]-2-[3-(methoxymethyl)phenyl]cyclopropane-1-carboxylic acid is COCc1cccc([C@@H]2C[C@]2(NS(=O)(=O)c2ccc(-c3ccc(Cl)cn3)s2)C(=O)O)c1.
What is the InChIKey of trans-(1R,2S)-1-[[5-(5-chloro-2-pyridinyl)thiophen-2-yl]sulfonylamino]-2-[3-(methoxymethyl)phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is QNYTYZQIKUOLMY-HRAATJIYSA-N. The full InChI is InChI=1S/C21H19ClN2O5S2/c1-29-12-13-3-2-4-14(9-13)16-10-21(16,20(25)26)24-31(27,28)19-8-7-18(30-19)17-6-5-15(22)11-23-17/h2-9,11,16,24H,10,12H2,1H3,(H,25,26)/t16-,21+/m0/s1.
What are the key properties of trans-(1R,2S)-1-[[5-(5-chloro-2-pyridinyl)thiophen-2-yl]sulfonylamino]-2-[3-(methoxymethyl)phenyl]cyclopropane-1-carboxylic acid?
trans-(1R,2S)-1-[[5-(5-chloro-2-pyridinyl)thiophen-2-yl]sulfonylamino]-2-[3-(methoxymethyl)phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 478.98 g/mol, XLogP of 3.90, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2S)-1-[[5-(5-chloro-2-pyridinyl)thiophen-2-yl]sulfonylamino]-2-[3-(methoxymethyl)phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 67525080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).