7-[4-[(3-chloro-4-methoxyphenyl)methylamino]-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]heptanoic acid

C23H28ClN3O3S — CID 18378891

IUPAC7-[4-[(3-chloro-4-methoxyphenyl)methylamino]-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]heptanoic acid
SMILESCOc1ccc(CNc2nc(CCCCCCC(=O)O)nc3sc(C)c(C)c23)cc1Cl
InChIInChI=1S/C23H28ClN3O3S/c1-14-15(2)31-23-21(14)22(25-13-16-10-11-18(30-3)17(24)12-16)26-19(27-23)8-6-4-5-7-9-20(28)29/h10-12H,4-9,13H2,1-3H3,(H,28,29)(H,25,26,27)
InChIKeyIHYIIUJPXFDZLK-UHFFFAOYSA-N
MW462.02 g/mol
LogP6.16
Rot. Bonds11

About 7-[4-[(3-chloro-4-methoxyphenyl)methylamino]-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]heptanoic acid

7-[4-[(3-chloro-4-methoxyphenyl)methylamino]-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]heptanoic acid (PubChem CID 18378891) has the molecular formula C23H28ClN3O3S and a molecular weight of 462.02 g/mol. Its IUPAC name is 7-[4-[(3-chloro-4-methoxyphenyl)methylamino]-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]heptanoic acid.

Molecular Properties

Compound Name7-[4-[(3-chloro-4-methoxyphenyl)methylamino]-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]heptanoic acid
PubChem CID18378891
Molecular FormulaC23H28ClN3O3S
Molecular Weight462.02 g/mol
Exact Mass461.15
IUPAC Name7-[4-[(3-chloro-4-methoxyphenyl)methylamino]-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]heptanoic acid
SMILESCOc1ccc(CNc2nc(CCCCCCC(=O)O)nc3sc(C)c(C)c23)cc1Cl
InChIInChI=1S/C23H28ClN3O3S/c1-14-15(2)31-23-21(14)22(25-13-16-10-11-18(30-3)17(24)12-16)26-19(27-23)8-6-4-5-7-9-20(28)29/h10-12H,4-9,13H2,1-3H3,(H,28,29)(H,25,26,27)
InChIKeyIHYIIUJPXFDZLK-UHFFFAOYSA-N
XLogP6.16
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.02
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[6-chloro-4-[(3-chloro-4-methoxyphenyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]butanoic acid
CID 18378875
4-[4-[(3-chloro-4-methoxyphenyl)methylamino]-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]cyclohexane-1-carboxylic acid
CID 23289612
4-[7-[(3-chloro-4-methoxyphenyl)methylamino]-1,3-dimethylpyrazolo[4,5-d]pyrimidin-5-yl]butanoic acid
CID 23499051
3-[4-[2-(3-chloro-4-methoxyphenyl)ethylamino]-[1]benzothiolo[2,3-d]pyrimidin-2-yl]propanoic acid
CID 139945746
4-[7-[(3-chloro-4-methoxyphenyl)methylamino]-1-ethyl-3-methylpyrazolo[4,5-d]pyrimidin-5-yl]butanoic acid
CID 23499009
6-[(2-benzyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]hexanoic acid
CID 91964727
3-[4-[(3-chloro-4-methoxyphenyl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]propanal
CID 91807032
methyl 2-[4-(benzylamino)-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]acetate
CID 4549818
4-[(2-benzyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]butanoic acid
CID 91964726
N-(3-chloro-4-methoxyphenyl)-2-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
CID 91965444
3-[4-[(3-chloro-4-methoxyphenyl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]propanenitrile
CID 15432463
1-[4-[(3,4-dimethoxyphenyl)methylamino]-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylic acid
CID 23289757

Frequently Asked Questions

What is the IUPAC name of 7-[4-[(3-chloro-4-methoxyphenyl)methylamino]-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]heptanoic acid?
The IUPAC name of 7-[4-[(3-chloro-4-methoxyphenyl)methylamino]-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]heptanoic acid (CID 18378891) is 7-[4-[(3-chloro-4-methoxyphenyl)methylamino]-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]heptanoic acid.
What is the SMILES notation for 7-[4-[(3-chloro-4-methoxyphenyl)methylamino]-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]heptanoic acid?
The canonical SMILES for 7-[4-[(3-chloro-4-methoxyphenyl)methylamino]-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]heptanoic acid is COc1ccc(CNc2nc(CCCCCCC(=O)O)nc3sc(C)c(C)c23)cc1Cl.
What is the InChIKey of 7-[4-[(3-chloro-4-methoxyphenyl)methylamino]-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]heptanoic acid?
The InChIKey is IHYIIUJPXFDZLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN3O3S/c1-14-15(2)31-23-21(14)22(25-13-16-10-11-18(30-3)17(24)12-16)26-19(27-23)8-6-4-5-7-9-20(28)29/h10-12H,4-9,13H2,1-3H3,(H,28,29)(H,25,26,27).
What are the key properties of 7-[4-[(3-chloro-4-methoxyphenyl)methylamino]-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]heptanoic acid?
7-[4-[(3-chloro-4-methoxyphenyl)methylamino]-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]heptanoic acid has a molecular weight of 462.02 g/mol, XLogP of 6.16, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[(3-chloro-4-methoxyphenyl)methylamino]-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]heptanoic acid is sourced from PubChem (CID 18378891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).