5-[4-(1,3-benzodioxol-5-ylmethylamino)-6-methylthieno[2,3-d]pyrimidin-2-yl]pentanoic acid

C20H21N3O4S — CID 10157760

IUPAC5-[4-(1,3-benzodioxol-5-ylmethylamino)-6-methylthieno[2,3-d]pyrimidin-2-yl]pentanoic acid
SMILESCc1cc2c(NCc3ccc4c(c3)OCO4)nc(CCCCC(=O)O)nc2s1
InChIInChI=1S/C20H21N3O4S/c1-12-8-14-19(21-10-13-6-7-15-16(9-13)27-11-26-15)22-17(23-20(14)28-12)4-2-3-5-18(24)25/h6-9H,2-5,10-11H2,1H3,(H,24,25)(H,21,22,23)
InChIKeyOGJAHBNONYXIQS-UHFFFAOYSA-N
MW399.47 g/mol
LogP4.14
Rot. Bonds8

About 5-[4-(1,3-benzodioxol-5-ylmethylamino)-6-methylthieno[2,3-d]pyrimidin-2-yl]pentanoic acid

5-[4-(1,3-benzodioxol-5-ylmethylamino)-6-methylthieno[2,3-d]pyrimidin-2-yl]pentanoic acid (PubChem CID 10157760) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is 5-[4-(1,3-benzodioxol-5-ylmethylamino)-6-methylthieno[2,3-d]pyrimidin-2-yl]pentanoic acid.

Molecular Properties

Compound Name5-[4-(1,3-benzodioxol-5-ylmethylamino)-6-methylthieno[2,3-d]pyrimidin-2-yl]pentanoic acid
PubChem CID10157760
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC Name5-[4-(1,3-benzodioxol-5-ylmethylamino)-6-methylthieno[2,3-d]pyrimidin-2-yl]pentanoic acid
SMILESCc1cc2c(NCc3ccc4c(c3)OCO4)nc(CCCCC(=O)O)nc2s1
InChIInChI=1S/C20H21N3O4S/c1-12-8-14-19(21-10-13-6-7-15-16(9-13)27-11-26-15)22-17(23-20(14)28-12)4-2-3-5-18(24)25/h6-9H,2-5,10-11H2,1H3,(H,24,25)(H,21,22,23)
InChIKeyOGJAHBNONYXIQS-UHFFFAOYSA-N
XLogP4.14
TPSA93.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 7-[4-(1,3-benzodioxol-5-ylmethylamino)-6-methylthieno[2,3-d]pyrimidin-2-yl]heptanoate
CID 142662024
N-(1,3-benzodioxol-5-ylmethyl)-2-benzyl-6-methylthieno[2,3-d]pyrimidin-4-amine
CID 91965007
4-[4-(1,3-benzodioxol-5-ylmethylamino)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]butanoic acid;hydrochloride
CID 172761752
N-(1,3-benzodioxol-5-ylmethyl)-6-methyl-2-phenylthieno[2,3-d]pyrimidin-4-amine
CID 91965182
2-[4-(1,3-benzodioxol-5-ylmethylamino)-6-methylthieno[2,3-d]pyrimidin-2-yl]pentanoic acid
CID 141054931
6-[(2-benzyl-6-methylthieno[2,3-d]pyrimidin-4-yl)amino]hexanoic acid
CID 91965084
6-[[4-(1,3-benzodioxol-5-ylmethylamino)-6-chloroquinazolin-2-yl]amino]hexanoic acid
CID 21183941
methyl 3-[4-(1,3-benzodioxol-5-ylmethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]propanoate
CID 18378934
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-6-methyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-amine
CID 18686800
ethyl 1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-6-methylthieno[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylate
CID 23289769
N-(1,3-benzodioxol-5-ylmethyl)-2-methylthieno[2,3-d]pyrimidin-4-amine
CID 140996797
7-[4-[(3-chloro-4-methoxyphenyl)methylamino]-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]heptanoic acid
CID 18378891

Frequently Asked Questions

What is the IUPAC name of 5-[4-(1,3-benzodioxol-5-ylmethylamino)-6-methylthieno[2,3-d]pyrimidin-2-yl]pentanoic acid?
The IUPAC name of 5-[4-(1,3-benzodioxol-5-ylmethylamino)-6-methylthieno[2,3-d]pyrimidin-2-yl]pentanoic acid (CID 10157760) is 5-[4-(1,3-benzodioxol-5-ylmethylamino)-6-methylthieno[2,3-d]pyrimidin-2-yl]pentanoic acid.
What is the SMILES notation for 5-[4-(1,3-benzodioxol-5-ylmethylamino)-6-methylthieno[2,3-d]pyrimidin-2-yl]pentanoic acid?
The canonical SMILES for 5-[4-(1,3-benzodioxol-5-ylmethylamino)-6-methylthieno[2,3-d]pyrimidin-2-yl]pentanoic acid is Cc1cc2c(NCc3ccc4c(c3)OCO4)nc(CCCCC(=O)O)nc2s1.
What is the InChIKey of 5-[4-(1,3-benzodioxol-5-ylmethylamino)-6-methylthieno[2,3-d]pyrimidin-2-yl]pentanoic acid?
The InChIKey is OGJAHBNONYXIQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4S/c1-12-8-14-19(21-10-13-6-7-15-16(9-13)27-11-26-15)22-17(23-20(14)28-12)4-2-3-5-18(24)25/h6-9H,2-5,10-11H2,1H3,(H,24,25)(H,21,22,23).
What are the key properties of 5-[4-(1,3-benzodioxol-5-ylmethylamino)-6-methylthieno[2,3-d]pyrimidin-2-yl]pentanoic acid?
5-[4-(1,3-benzodioxol-5-ylmethylamino)-6-methylthieno[2,3-d]pyrimidin-2-yl]pentanoic acid has a molecular weight of 399.47 g/mol, XLogP of 4.14, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(1,3-benzodioxol-5-ylmethylamino)-6-methylthieno[2,3-d]pyrimidin-2-yl]pentanoic acid is sourced from PubChem (CID 10157760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).