5-[5-[(4-chlorocyclohexa-1,3-dien-1-yl)-(cyclopropylmethyl)amino]pyridine-2-carbonyl]-2-(2-chlorophenyl)sulfanylbenzoic acid

C29H24Cl2N2O3S — CID 91167528

IUPAC5-[5-[(4-chlorocyclohexa-1,3-dien-1-yl)-(cyclopropylmethyl)amino]pyridine-2-carbonyl]-2-(2-chlorophenyl)sulfanylbenzoic acid
SMILESO=C(c1ccc(Sc2ccccc2Cl)c(C(=O)O)c1)c1ccc(N(CC2CC2)C2=CC=C(Cl)CC2)cn1
InChIInChI=1S/C29H24Cl2N2O3S/c30-20-8-10-21(11-9-20)33(17-18-5-6-18)22-12-13-25(32-16-22)28(34)19-7-14-26(23(15-19)29(35)36)37-27-4-2-1-3-24(27)31/h1-4,7-8,10,12-16,18H,5-6,9,11,17H2,(H,35,36)
InChIKeyQOIMDRXGFPIDNZ-UHFFFAOYSA-N
MW551.50 g/mol
LogP7.83
Rot. Bonds9

About 5-[5-[(4-chlorocyclohexa-1,3-dien-1-yl)-(cyclopropylmethyl)amino]pyridine-2-carbonyl]-2-(2-chlorophenyl)sulfanylbenzoic acid

5-[5-[(4-chlorocyclohexa-1,3-dien-1-yl)-(cyclopropylmethyl)amino]pyridine-2-carbonyl]-2-(2-chlorophenyl)sulfanylbenzoic acid (PubChem CID 91167528) has the molecular formula C29H24Cl2N2O3S and a molecular weight of 551.50 g/mol. Its IUPAC name is 5-[5-[(4-chlorocyclohexa-1,3-dien-1-yl)-(cyclopropylmethyl)amino]pyridine-2-carbonyl]-2-(2-chlorophenyl)sulfanylbenzoic acid.

Molecular Properties

Compound Name5-[5-[(4-chlorocyclohexa-1,3-dien-1-yl)-(cyclopropylmethyl)amino]pyridine-2-carbonyl]-2-(2-chlorophenyl)sulfanylbenzoic acid
PubChem CID91167528
Molecular FormulaC29H24Cl2N2O3S
Molecular Weight551.50 g/mol
Exact Mass550.09
IUPAC Name5-[5-[(4-chlorocyclohexa-1,3-dien-1-yl)-(cyclopropylmethyl)amino]pyridine-2-carbonyl]-2-(2-chlorophenyl)sulfanylbenzoic acid
SMILESO=C(c1ccc(Sc2ccccc2Cl)c(C(=O)O)c1)c1ccc(N(CC2CC2)C2=CC=C(Cl)CC2)cn1
InChIInChI=1S/C29H24Cl2N2O3S/c30-20-8-10-21(11-9-20)33(17-18-5-6-18)22-12-13-25(32-16-22)28(34)19-7-14-26(23(15-19)29(35)36)37-27-4-2-1-3-24(27)31/h1-4,7-8,10,12-16,18H,5-6,9,11,17H2,(H,35,36)
InChIKeyQOIMDRXGFPIDNZ-UHFFFAOYSA-N
XLogP7.83
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.50
LogP ≤ 57.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[(4-chlorocyclohexa-1,3-dien-1-yl)-(cyclopropylmethyl)amino]pyridine-2-carbonyl]-2-(2-chlorophenyl)sulfanylbenzoic acid?
The IUPAC name of 5-[5-[(4-chlorocyclohexa-1,3-dien-1-yl)-(cyclopropylmethyl)amino]pyridine-2-carbonyl]-2-(2-chlorophenyl)sulfanylbenzoic acid (CID 91167528) is 5-[5-[(4-chlorocyclohexa-1,3-dien-1-yl)-(cyclopropylmethyl)amino]pyridine-2-carbonyl]-2-(2-chlorophenyl)sulfanylbenzoic acid.
What is the SMILES notation for 5-[5-[(4-chlorocyclohexa-1,3-dien-1-yl)-(cyclopropylmethyl)amino]pyridine-2-carbonyl]-2-(2-chlorophenyl)sulfanylbenzoic acid?
The canonical SMILES for 5-[5-[(4-chlorocyclohexa-1,3-dien-1-yl)-(cyclopropylmethyl)amino]pyridine-2-carbonyl]-2-(2-chlorophenyl)sulfanylbenzoic acid is O=C(c1ccc(Sc2ccccc2Cl)c(C(=O)O)c1)c1ccc(N(CC2CC2)C2=CC=C(Cl)CC2)cn1.
What is the InChIKey of 5-[5-[(4-chlorocyclohexa-1,3-dien-1-yl)-(cyclopropylmethyl)amino]pyridine-2-carbonyl]-2-(2-chlorophenyl)sulfanylbenzoic acid?
The InChIKey is QOIMDRXGFPIDNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24Cl2N2O3S/c30-20-8-10-21(11-9-20)33(17-18-5-6-18)22-12-13-25(32-16-22)28(34)19-7-14-26(23(15-19)29(35)36)37-27-4-2-1-3-24(27)31/h1-4,7-8,10,12-16,18H,5-6,9,11,17H2,(H,35,36).
What are the key properties of 5-[5-[(4-chlorocyclohexa-1,3-dien-1-yl)-(cyclopropylmethyl)amino]pyridine-2-carbonyl]-2-(2-chlorophenyl)sulfanylbenzoic acid?
5-[5-[(4-chlorocyclohexa-1,3-dien-1-yl)-(cyclopropylmethyl)amino]pyridine-2-carbonyl]-2-(2-chlorophenyl)sulfanylbenzoic acid has a molecular weight of 551.50 g/mol, XLogP of 7.83, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(4-chlorocyclohexa-1,3-dien-1-yl)-(cyclopropylmethyl)amino]pyridine-2-carbonyl]-2-(2-chlorophenyl)sulfanylbenzoic acid is sourced from PubChem (CID 91167528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).