2-methyl-4-[6-[2-(2-methyl-1-benzothiophen-3-yl)ethylamino]pyrimidin-4-yl]-3-sulfanylbenzoic acid

C23H21N3O2S2 — CID 164761085

IUPAC2-methyl-4-[6-[2-(2-methyl-1-benzothiophen-3-yl)ethylamino]pyrimidin-4-yl]-3-sulfanylbenzoic acid
SMILESCc1sc2ccccc2c1CCNc1cc(-c2ccc(C(=O)O)c(C)c2S)ncn1
InChIInChI=1S/C23H21N3O2S2/c1-13-15(23(27)28)7-8-18(22(13)29)19-11-21(26-12-25-19)24-10-9-16-14(2)30-20-6-4-3-5-17(16)20/h3-8,11-12,29H,9-10H2,1-2H3,(H,27,28)(H,24,25,26)
InChIKeyQWZXIDXOFRYTEN-UHFFFAOYSA-N
MW435.57 g/mol
LogP5.62
Rot. Bonds6

About 2-methyl-4-[6-[2-(2-methyl-1-benzothiophen-3-yl)ethylamino]pyrimidin-4-yl]-3-sulfanylbenzoic acid

2-methyl-4-[6-[2-(2-methyl-1-benzothiophen-3-yl)ethylamino]pyrimidin-4-yl]-3-sulfanylbenzoic acid (PubChem CID 164761085) has the molecular formula C23H21N3O2S2 and a molecular weight of 435.57 g/mol. Its IUPAC name is 2-methyl-4-[6-[2-(2-methyl-1-benzothiophen-3-yl)ethylamino]pyrimidin-4-yl]-3-sulfanylbenzoic acid.

Molecular Properties

Compound Name2-methyl-4-[6-[2-(2-methyl-1-benzothiophen-3-yl)ethylamino]pyrimidin-4-yl]-3-sulfanylbenzoic acid
PubChem CID164761085
Molecular FormulaC23H21N3O2S2
Molecular Weight435.57 g/mol
Exact Mass435.11
IUPAC Name2-methyl-4-[6-[2-(2-methyl-1-benzothiophen-3-yl)ethylamino]pyrimidin-4-yl]-3-sulfanylbenzoic acid
SMILESCc1sc2ccccc2c1CCNc1cc(-c2ccc(C(=O)O)c(C)c2S)ncn1
InChIInChI=1S/C23H21N3O2S2/c1-13-15(23(27)28)7-8-18(22(13)29)19-11-21(26-12-25-19)24-10-9-16-14(2)30-20-6-4-3-5-17(16)20/h3-8,11-12,29H,9-10H2,1-2H3,(H,27,28)(H,24,25,26)
InChIKeyQWZXIDXOFRYTEN-UHFFFAOYSA-N
XLogP5.62
TPSA75.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.57
LogP ≤ 55.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-[2-(2-methyl-1-benzothiophen-3-yl)ethyl]pyrimidin-4-amine
CID 175760045
4-[6-[2-(2,7-dimethyl-1-benzothiophen-3-yl)ethylamino]pyrimidin-4-yl]-2-propan-2-ylsulfanylbenzoic acid
CID 150543276
4-[6-[2-(5-fluoro-2,7-dimethyl-1-benzothiophen-3-yl)ethylamino]pyrimidin-4-yl]-2-(2-methylpropyl)benzoic acid
CID 150741481
2-ethoxy-4-[6-[2-(3-methoxy-1-methylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]benzoic acid
CID 135381203
5-[6-[2-(2,3-dimethylnaphthalen-1-yl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylic acid
CID 146467092
4-[6-[2-(1-fluoro-3-methoxynaphthalen-2-yl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid
CID 135381418
2-[6-[2-(1-methylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]-1H-indole-4-carboxylic acid
CID 135380540
2-[6-[2-(5-fluoro-2,7-dimethyl-1-benzothiophen-3-yl)ethylamino]pyrimidin-4-yl]-1H-indole-6-carboxylic acid
CID 135380143
4-[6-[2-(2-methoxy-4,6-dimethylphenyl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid
CID 156758457
2-[[6-(1-benzothiophen-3-yl)pyrimidin-4-yl]amino]ethanol
CID 50956839
2-[2-ethoxy-5-fluoro-4-[6-[2-(5-fluoro-2,7-dimethyl-1-benzothiophen-3-yl)ethylamino]pyrimidin-4-yl]phenyl]acetic acid
CID 165174446
4-[6-[2-(2,6-difluoro-4-methoxyphenyl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid
CID 135381487

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[6-[2-(2-methyl-1-benzothiophen-3-yl)ethylamino]pyrimidin-4-yl]-3-sulfanylbenzoic acid?
The IUPAC name of 2-methyl-4-[6-[2-(2-methyl-1-benzothiophen-3-yl)ethylamino]pyrimidin-4-yl]-3-sulfanylbenzoic acid (CID 164761085) is 2-methyl-4-[6-[2-(2-methyl-1-benzothiophen-3-yl)ethylamino]pyrimidin-4-yl]-3-sulfanylbenzoic acid.
What is the SMILES notation for 2-methyl-4-[6-[2-(2-methyl-1-benzothiophen-3-yl)ethylamino]pyrimidin-4-yl]-3-sulfanylbenzoic acid?
The canonical SMILES for 2-methyl-4-[6-[2-(2-methyl-1-benzothiophen-3-yl)ethylamino]pyrimidin-4-yl]-3-sulfanylbenzoic acid is Cc1sc2ccccc2c1CCNc1cc(-c2ccc(C(=O)O)c(C)c2S)ncn1.
What is the InChIKey of 2-methyl-4-[6-[2-(2-methyl-1-benzothiophen-3-yl)ethylamino]pyrimidin-4-yl]-3-sulfanylbenzoic acid?
The InChIKey is QWZXIDXOFRYTEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O2S2/c1-13-15(23(27)28)7-8-18(22(13)29)19-11-21(26-12-25-19)24-10-9-16-14(2)30-20-6-4-3-5-17(16)20/h3-8,11-12,29H,9-10H2,1-2H3,(H,27,28)(H,24,25,26).
What are the key properties of 2-methyl-4-[6-[2-(2-methyl-1-benzothiophen-3-yl)ethylamino]pyrimidin-4-yl]-3-sulfanylbenzoic acid?
2-methyl-4-[6-[2-(2-methyl-1-benzothiophen-3-yl)ethylamino]pyrimidin-4-yl]-3-sulfanylbenzoic acid has a molecular weight of 435.57 g/mol, XLogP of 5.62, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[6-[2-(2-methyl-1-benzothiophen-3-yl)ethylamino]pyrimidin-4-yl]-3-sulfanylbenzoic acid is sourced from PubChem (CID 164761085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).