4-[(3,4-dimethoxyphenyl)methylamino]-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)benzoic acid

C26H25N3O4S — CID 67554948

IUPAC4-[(3,4-dimethoxyphenyl)methylamino]-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)benzoic acid
SMILESCOc1ccc(CNc2ccc(C(=O)O)c(-c3ncc4c5c(sc4n3)CCCC5)c2)cc1OC
InChIInChI=1S/C26H25N3O4S/c1-32-21-10-7-15(11-22(21)33-2)13-27-16-8-9-18(26(30)31)19(12-16)24-28-14-20-17-5-3-4-6-23(17)34-25(20)29-24/h7-12,14,27H,3-6,13H2,1-2H3,(H,30,31)
InChIKeyGOCCYVYXNPMEJV-UHFFFAOYSA-N
MW475.57 g/mol
LogP5.56
Rot. Bonds7

About 4-[(3,4-dimethoxyphenyl)methylamino]-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)benzoic acid

4-[(3,4-dimethoxyphenyl)methylamino]-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)benzoic acid (PubChem CID 67554948) has the molecular formula C26H25N3O4S and a molecular weight of 475.57 g/mol. Its IUPAC name is 4-[(3,4-dimethoxyphenyl)methylamino]-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)benzoic acid.

Molecular Properties

Compound Name4-[(3,4-dimethoxyphenyl)methylamino]-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)benzoic acid
PubChem CID67554948
Molecular FormulaC26H25N3O4S
Molecular Weight475.57 g/mol
Exact Mass475.16
IUPAC Name4-[(3,4-dimethoxyphenyl)methylamino]-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)benzoic acid
SMILESCOc1ccc(CNc2ccc(C(=O)O)c(-c3ncc4c5c(sc4n3)CCCC5)c2)cc1OC
InChIInChI=1S/C26H25N3O4S/c1-32-21-10-7-15(11-22(21)33-2)13-27-16-8-9-18(26(30)31)19(12-16)24-28-14-20-17-5-3-4-6-23(17)34-25(20)29-24/h7-12,14,27H,3-6,13H2,1-2H3,(H,30,31)
InChIKeyGOCCYVYXNPMEJV-UHFFFAOYSA-N
XLogP5.56
TPSA93.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.57
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[(3,4-dimethoxyphenyl)methylamino]-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)benzoic acid with MolForge

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Related Compounds

2-[(3,4-dimethoxyphenyl)methylamino]-4-propan-2-ylpyrimidine-5-carboxylic acid
CID 91915946
2-[(3,4-dimethoxyphenyl)methylamino]-N-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 5084268
2-[(3,4-dimethoxyphenyl)methylamino]-4-propylpyrimidine-5-carboxylic acid
CID 91888343
1-[4-[(3,4-dimethoxyphenyl)methylamino]phenyl]ethanone
CID 115576828
4-bromo-N-[(3,4-dimethoxyphenyl)methyl]-3-methylaniline;oxalic acid
CID 17367764
5-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]-2-morpholin-4-ylbenzoic acid
CID 2985527
4-[[4-[2-(tert-butylamino)-2-oxoethoxy]-3-methoxyphenyl]methylamino]-2-chlorobenzoic acid
CID 17058539
2-chloro-4-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]benzoic acid
CID 17059764
4-[[3-[(3,4-dimethoxyphenyl)methylcarbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]benzoic acid
CID 22133047
2-fluoro-4-[(4-fluoro-3-methoxyanilino)methyl]benzoic acid
CID 106700567
[4-[(3,4-dimethoxyphenyl)methylamino]-2-pyridinyl]-piperidin-1-ylmethanone
CID 109204409
N-[(3,4-dimethoxyphenyl)methyl]-1-methyl-2,3-dihydroindol-5-amine
CID 82538656

Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-dimethoxyphenyl)methylamino]-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)benzoic acid?
The IUPAC name of 4-[(3,4-dimethoxyphenyl)methylamino]-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)benzoic acid (CID 67554948) is 4-[(3,4-dimethoxyphenyl)methylamino]-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)benzoic acid.
What is the SMILES notation for 4-[(3,4-dimethoxyphenyl)methylamino]-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)benzoic acid?
The canonical SMILES for 4-[(3,4-dimethoxyphenyl)methylamino]-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)benzoic acid is COc1ccc(CNc2ccc(C(=O)O)c(-c3ncc4c5c(sc4n3)CCCC5)c2)cc1OC.
What is the InChIKey of 4-[(3,4-dimethoxyphenyl)methylamino]-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)benzoic acid?
The InChIKey is GOCCYVYXNPMEJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O4S/c1-32-21-10-7-15(11-22(21)33-2)13-27-16-8-9-18(26(30)31)19(12-16)24-28-14-20-17-5-3-4-6-23(17)34-25(20)29-24/h7-12,14,27H,3-6,13H2,1-2H3,(H,30,31).
What are the key properties of 4-[(3,4-dimethoxyphenyl)methylamino]-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)benzoic acid?
4-[(3,4-dimethoxyphenyl)methylamino]-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)benzoic acid has a molecular weight of 475.57 g/mol, XLogP of 5.56, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-dimethoxyphenyl)methylamino]-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)benzoic acid is sourced from PubChem (CID 67554948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).