2-[(1R)-5-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,3,4-thiadiazol-2-yl]-4-methyl-2,3-dihydro-1H-inden-1-yl]acetic acid

C22H22ClN3O3S — CID 69092581

IUPAC2-[(1R)-5-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,3,4-thiadiazol-2-yl]-4-methyl-2,3-dihydro-1H-inden-1-yl]acetic acid
SMILESCc1c(-c2nnc(-c3cnc(OC(C)C)c(Cl)c3)s2)ccc2c1CC[C@@H]2CC(=O)O
InChIInChI=1S/C22H22ClN3O3S/c1-11(2)29-20-18(23)8-14(10-24-20)21-25-26-22(30-21)16-6-7-17-13(9-19(27)28)4-5-15(17)12(16)3/h6-8,10-11,13H,4-5,9H2,1-3H3,(H,27,28)/t13-/m1/s1
InChIKeyQCHQUWQFXPTJDE-CYBMUJFWSA-N
MW443.96 g/mol
LogP5.52
Rot. Bonds6

About 2-[(1R)-5-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,3,4-thiadiazol-2-yl]-4-methyl-2,3-dihydro-1H-inden-1-yl]acetic acid

2-[(1R)-5-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,3,4-thiadiazol-2-yl]-4-methyl-2,3-dihydro-1H-inden-1-yl]acetic acid (PubChem CID 69092581) has the molecular formula C22H22ClN3O3S and a molecular weight of 443.96 g/mol. Its IUPAC name is 2-[(1R)-5-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,3,4-thiadiazol-2-yl]-4-methyl-2,3-dihydro-1H-inden-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(1R)-5-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,3,4-thiadiazol-2-yl]-4-methyl-2,3-dihydro-1H-inden-1-yl]acetic acid
PubChem CID69092581
Molecular FormulaC22H22ClN3O3S
Molecular Weight443.96 g/mol
Exact Mass443.11
IUPAC Name2-[(1R)-5-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,3,4-thiadiazol-2-yl]-4-methyl-2,3-dihydro-1H-inden-1-yl]acetic acid
SMILESCc1c(-c2nnc(-c3cnc(OC(C)C)c(Cl)c3)s2)ccc2c1CC[C@@H]2CC(=O)O
InChIInChI=1S/C22H22ClN3O3S/c1-11(2)29-20-18(23)8-14(10-24-20)21-25-26-22(30-21)16-6-7-17-13(9-19(27)28)4-5-15(17)12(16)3/h6-8,10-11,13H,4-5,9H2,1-3H3,(H,27,28)/t13-/m1/s1
InChIKeyQCHQUWQFXPTJDE-CYBMUJFWSA-N
XLogP5.52
TPSA85.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.96
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(1R)-5-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,3,4-thiadiazol-2-yl]-4-methyl-2,3-dihydro-1H-inden-1-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-5-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,3,4-thiadiazol-2-yl]-4-methyl-2,3-dihydro-1H-inden-1-yl]acetic acid?
The IUPAC name of 2-[(1R)-5-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,3,4-thiadiazol-2-yl]-4-methyl-2,3-dihydro-1H-inden-1-yl]acetic acid (CID 69092581) is 2-[(1R)-5-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,3,4-thiadiazol-2-yl]-4-methyl-2,3-dihydro-1H-inden-1-yl]acetic acid.
What is the SMILES notation for 2-[(1R)-5-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,3,4-thiadiazol-2-yl]-4-methyl-2,3-dihydro-1H-inden-1-yl]acetic acid?
The canonical SMILES for 2-[(1R)-5-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,3,4-thiadiazol-2-yl]-4-methyl-2,3-dihydro-1H-inden-1-yl]acetic acid is Cc1c(-c2nnc(-c3cnc(OC(C)C)c(Cl)c3)s2)ccc2c1CC[C@@H]2CC(=O)O.
What is the InChIKey of 2-[(1R)-5-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,3,4-thiadiazol-2-yl]-4-methyl-2,3-dihydro-1H-inden-1-yl]acetic acid?
The InChIKey is QCHQUWQFXPTJDE-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H22ClN3O3S/c1-11(2)29-20-18(23)8-14(10-24-20)21-25-26-22(30-21)16-6-7-17-13(9-19(27)28)4-5-15(17)12(16)3/h6-8,10-11,13H,4-5,9H2,1-3H3,(H,27,28)/t13-/m1/s1.
What are the key properties of 2-[(1R)-5-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,3,4-thiadiazol-2-yl]-4-methyl-2,3-dihydro-1H-inden-1-yl]acetic acid?
2-[(1R)-5-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,3,4-thiadiazol-2-yl]-4-methyl-2,3-dihydro-1H-inden-1-yl]acetic acid has a molecular weight of 443.96 g/mol, XLogP of 5.52, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-5-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,3,4-thiadiazol-2-yl]-4-methyl-2,3-dihydro-1H-inden-1-yl]acetic acid is sourced from PubChem (CID 69092581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).