3-methoxy-4-[[2-[4-(4-propylcyclohexyl)cyclohexen-1-yl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl]sulfonylamino]benzoic acid

C28H37N3O5S2 — CID 167475614

IUPAC3-methoxy-4-[[2-[4-(4-propylcyclohexyl)cyclohexen-1-yl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl]sulfonylamino]benzoic acid
SMILESCCCC1CCC(C2CC=C(c3nc4c(s3)CN(S(=O)(=O)Nc3ccc(C(=O)O)cc3OC)C4)CC2)CC1
InChIInChI=1S/C28H37N3O5S2/c1-3-4-18-5-7-19(8-6-18)20-9-11-21(12-10-20)27-29-24-16-31(17-26(24)37-27)38(34,35)30-23-14-13-22(28(32)33)15-25(23)36-2/h11,13-15,18-20,30H,3-10,12,16-17H2,1-2H3,(H,32,33)
InChIKeyGVCRNLYJVAEZFH-UHFFFAOYSA-N
MW559.75 g/mol
LogP6.31
Rot. Bonds9

About 3-methoxy-4-[[2-[4-(4-propylcyclohexyl)cyclohexen-1-yl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl]sulfonylamino]benzoic acid

3-methoxy-4-[[2-[4-(4-propylcyclohexyl)cyclohexen-1-yl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl]sulfonylamino]benzoic acid (PubChem CID 167475614) has the molecular formula C28H37N3O5S2 and a molecular weight of 559.75 g/mol. Its IUPAC name is 3-methoxy-4-[[2-[4-(4-propylcyclohexyl)cyclohexen-1-yl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl]sulfonylamino]benzoic acid.

Molecular Properties

Compound Name3-methoxy-4-[[2-[4-(4-propylcyclohexyl)cyclohexen-1-yl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl]sulfonylamino]benzoic acid
PubChem CID167475614
Molecular FormulaC28H37N3O5S2
Molecular Weight559.75 g/mol
Exact Mass559.22
IUPAC Name3-methoxy-4-[[2-[4-(4-propylcyclohexyl)cyclohexen-1-yl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl]sulfonylamino]benzoic acid
SMILESCCCC1CCC(C2CC=C(c3nc4c(s3)CN(S(=O)(=O)Nc3ccc(C(=O)O)cc3OC)C4)CC2)CC1
InChIInChI=1S/C28H37N3O5S2/c1-3-4-18-5-7-19(8-6-18)20-9-11-21(12-10-20)27-29-24-16-31(17-26(24)37-27)38(34,35)30-23-14-13-22(28(32)33)15-25(23)36-2/h11,13-15,18-20,30H,3-10,12,16-17H2,1-2H3,(H,32,33)
InChIKeyGVCRNLYJVAEZFH-UHFFFAOYSA-N
XLogP6.31
TPSA108.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.75
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-methoxy-4-[[2-[4-(4-propylcyclohexyl)cyclohexen-1-yl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl]sulfonylamino]benzoic acid with MolForge

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Related Compounds

3-methoxy-4-[[2-[4-(4-propylcyclohexyl)cyclohexen-1-yl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl]sulfanylamino]benzoic acid
CID 167476338
4-[[2-(4-cyclohexylphenyl)-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl]sulfonylamino]-3-methoxybenzoic acid
CID 167475401
3-methoxy-4-[(4-phenylpiperidin-1-yl)sulfonylamino]benzoic acid
CID 168726490
1-[4-(2,3-difluoro-4-methoxyphenyl)phenyl]-2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexen-1-yl]benzene
CID 67739856
3-methoxy-4-[[2-[4-(4-phenylcyclohexyl)phenyl]-1,3-thiazol-5-yl]sulfonylamino]benzoic acid
CID 167475722
4-(2-hydroxyhydrazinyl)-3-methoxybenzoic acid
CID 176970330
5-(3,4-dimethoxyphenyl)sulfonyl-2-phenyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine
CID 53060492
1-fluoro-4-[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexen-1-yl]benzene
CID 70499884
3-(cyclopropylmethylsulfamoyl)-4-methoxybenzoic acid
CID 28511770
1-[difluoro-[4-(4-propylcyclohexyl)cyclohexen-1-yl]methoxy]-4-methoxy-2,3-bis(trifluoromethyl)benzene
CID 20750892
4-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-ylmethylamino)-3-methoxybenzoic acid
CID 146138133
3-methoxy-4-[[2-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)phenyl]-1,3-thiazol-5-yl]sulfonylamino]benzoic acid
CID 167475737

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[[2-[4-(4-propylcyclohexyl)cyclohexen-1-yl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl]sulfonylamino]benzoic acid?
The IUPAC name of 3-methoxy-4-[[2-[4-(4-propylcyclohexyl)cyclohexen-1-yl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl]sulfonylamino]benzoic acid (CID 167475614) is 3-methoxy-4-[[2-[4-(4-propylcyclohexyl)cyclohexen-1-yl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl]sulfonylamino]benzoic acid.
What is the SMILES notation for 3-methoxy-4-[[2-[4-(4-propylcyclohexyl)cyclohexen-1-yl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl]sulfonylamino]benzoic acid?
The canonical SMILES for 3-methoxy-4-[[2-[4-(4-propylcyclohexyl)cyclohexen-1-yl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl]sulfonylamino]benzoic acid is CCCC1CCC(C2CC=C(c3nc4c(s3)CN(S(=O)(=O)Nc3ccc(C(=O)O)cc3OC)C4)CC2)CC1.
What is the InChIKey of 3-methoxy-4-[[2-[4-(4-propylcyclohexyl)cyclohexen-1-yl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl]sulfonylamino]benzoic acid?
The InChIKey is GVCRNLYJVAEZFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O5S2/c1-3-4-18-5-7-19(8-6-18)20-9-11-21(12-10-20)27-29-24-16-31(17-26(24)37-27)38(34,35)30-23-14-13-22(28(32)33)15-25(23)36-2/h11,13-15,18-20,30H,3-10,12,16-17H2,1-2H3,(H,32,33).
What are the key properties of 3-methoxy-4-[[2-[4-(4-propylcyclohexyl)cyclohexen-1-yl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl]sulfonylamino]benzoic acid?
3-methoxy-4-[[2-[4-(4-propylcyclohexyl)cyclohexen-1-yl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl]sulfonylamino]benzoic acid has a molecular weight of 559.75 g/mol, XLogP of 6.31, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[[2-[4-(4-propylcyclohexyl)cyclohexen-1-yl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl]sulfonylamino]benzoic acid is sourced from PubChem (CID 167475614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).