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

C22H22ClN3O3S — CID 69092583

IUPAC2-[(1R)-1-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,3,4-thiadiazol-2-yl]-4-methyl-2,3-dihydroinden-1-yl]acetic acid
SMILESCc1cccc2c1CC[C@]2(CC(=O)O)c1nnc(-c2cnc(OC(C)C)c(Cl)c2)s1
InChIInChI=1S/C22H22ClN3O3S/c1-12(2)29-19-17(23)9-14(11-24-19)20-25-26-21(30-20)22(10-18(27)28)8-7-15-13(3)5-4-6-16(15)22/h4-6,9,11-12H,7-8,10H2,1-3H3,(H,27,28)/t22-/m1/s1
InChIKeyWACSBILGHRHQOJ-JOCHJYFZSA-N
MW443.96 g/mol
LogP5.06
Rot. Bonds6

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

2-[(1R)-1-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,3,4-thiadiazol-2-yl]-4-methyl-2,3-dihydroinden-1-yl]acetic acid (PubChem CID 69092583) has the molecular formula C22H22ClN3O3S and a molecular weight of 443.96 g/mol. Its IUPAC name is 2-[(1R)-1-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,3,4-thiadiazol-2-yl]-4-methyl-2,3-dihydroinden-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(1R)-1-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,3,4-thiadiazol-2-yl]-4-methyl-2,3-dihydroinden-1-yl]acetic acid
PubChem CID69092583
Molecular FormulaC22H22ClN3O3S
Molecular Weight443.96 g/mol
Exact Mass443.11
IUPAC Name2-[(1R)-1-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,3,4-thiadiazol-2-yl]-4-methyl-2,3-dihydroinden-1-yl]acetic acid
SMILESCc1cccc2c1CC[C@]2(CC(=O)O)c1nnc(-c2cnc(OC(C)C)c(Cl)c2)s1
InChIInChI=1S/C22H22ClN3O3S/c1-12(2)29-19-17(23)9-14(11-24-19)20-25-26-21(30-20)22(10-18(27)28)8-7-15-13(3)5-4-6-16(15)22/h4-6,9,11-12H,7-8,10H2,1-3H3,(H,27,28)/t22-/m1/s1
InChIKeyWACSBILGHRHQOJ-JOCHJYFZSA-N
XLogP5.06
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 ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,3,4-thiadiazol-2-yl]-4-methyl-2,3-dihydroinden-1-yl]acetic acid?
The IUPAC name of 2-[(1R)-1-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,3,4-thiadiazol-2-yl]-4-methyl-2,3-dihydroinden-1-yl]acetic acid (CID 69092583) is 2-[(1R)-1-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,3,4-thiadiazol-2-yl]-4-methyl-2,3-dihydroinden-1-yl]acetic acid.
What is the SMILES notation for 2-[(1R)-1-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,3,4-thiadiazol-2-yl]-4-methyl-2,3-dihydroinden-1-yl]acetic acid?
The canonical SMILES for 2-[(1R)-1-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,3,4-thiadiazol-2-yl]-4-methyl-2,3-dihydroinden-1-yl]acetic acid is Cc1cccc2c1CC[C@]2(CC(=O)O)c1nnc(-c2cnc(OC(C)C)c(Cl)c2)s1.
What is the InChIKey of 2-[(1R)-1-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,3,4-thiadiazol-2-yl]-4-methyl-2,3-dihydroinden-1-yl]acetic acid?
The InChIKey is WACSBILGHRHQOJ-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H22ClN3O3S/c1-12(2)29-19-17(23)9-14(11-24-19)20-25-26-21(30-20)22(10-18(27)28)8-7-15-13(3)5-4-6-16(15)22/h4-6,9,11-12H,7-8,10H2,1-3H3,(H,27,28)/t22-/m1/s1.
What are the key properties of 2-[(1R)-1-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,3,4-thiadiazol-2-yl]-4-methyl-2,3-dihydroinden-1-yl]acetic acid?
2-[(1R)-1-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,3,4-thiadiazol-2-yl]-4-methyl-2,3-dihydroinden-1-yl]acetic acid has a molecular weight of 443.96 g/mol, XLogP of 5.06, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,3,4-thiadiazol-2-yl]-4-methyl-2,3-dihydroinden-1-yl]acetic acid is sourced from PubChem (CID 69092583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).