4-[4-[2-(1,3-benzodioxol-5-yl)ethylamino]-6-chlorothieno[2,3-d]pyrimidin-2-yl]cyclohexane-1-carboxylic acid

C22H22ClN3O4S — CID 23289670

IUPAC4-[4-[2-(1,3-benzodioxol-5-yl)ethylamino]-6-chlorothieno[2,3-d]pyrimidin-2-yl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(c2nc(NCCc3ccc4c(c3)OCO4)c3cc(Cl)sc3n2)CC1
InChIInChI=1S/C22H22ClN3O4S/c23-18-10-15-20(24-8-7-12-1-6-16-17(9-12)30-11-29-16)25-19(26-21(15)31-18)13-2-4-14(5-3-13)22(27)28/h1,6,9-10,13-14H,2-5,7-8,11H2,(H,27,28)(H,24,25,26)
InChIKeyOWNFCZFNMUDMQB-UHFFFAOYSA-N
MW459.96 g/mol
LogP5.09
Rot. Bonds6

About 4-[4-[2-(1,3-benzodioxol-5-yl)ethylamino]-6-chlorothieno[2,3-d]pyrimidin-2-yl]cyclohexane-1-carboxylic acid

4-[4-[2-(1,3-benzodioxol-5-yl)ethylamino]-6-chlorothieno[2,3-d]pyrimidin-2-yl]cyclohexane-1-carboxylic acid (PubChem CID 23289670) has the molecular formula C22H22ClN3O4S and a molecular weight of 459.96 g/mol. Its IUPAC name is 4-[4-[2-(1,3-benzodioxol-5-yl)ethylamino]-6-chlorothieno[2,3-d]pyrimidin-2-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-[2-(1,3-benzodioxol-5-yl)ethylamino]-6-chlorothieno[2,3-d]pyrimidin-2-yl]cyclohexane-1-carboxylic acid
PubChem CID23289670
Molecular FormulaC22H22ClN3O4S
Molecular Weight459.96 g/mol
Exact Mass459.10
IUPAC Name4-[4-[2-(1,3-benzodioxol-5-yl)ethylamino]-6-chlorothieno[2,3-d]pyrimidin-2-yl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(c2nc(NCCc3ccc4c(c3)OCO4)c3cc(Cl)sc3n2)CC1
InChIInChI=1S/C22H22ClN3O4S/c23-18-10-15-20(24-8-7-12-1-6-16-17(9-12)30-11-29-16)25-19(26-21(15)31-18)13-2-4-14(5-3-13)22(27)28/h1,6,9-10,13-14H,2-5,7-8,11H2,(H,27,28)(H,24,25,26)
InChIKeyOWNFCZFNMUDMQB-UHFFFAOYSA-N
XLogP5.09
TPSA93.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.96
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-6-ethylthieno[2,3-d]pyrimidin-2-yl]cyclohexane-1-carboxylic acid
CID 23289697
4-[5-chloro-4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-6-methylthieno[2,3-d]pyrimidin-2-yl]cyclohexane-1-carboxylic acid
CID 23289453
4-[6-nitro-4-(2-phenylethylamino)thieno[2,3-d]pyrimidin-2-yl]cyclohexane-1-carboxylic acid
CID 23289522
N-[2-(1,3-benzodioxol-5-yl)ethyl]-6-chloro-2-cyclopropylpyrimidin-4-amine
CID 133432124
1-[4-[2-(1,3-benzodioxol-5-yl)ethylamino]-5-methylthieno[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylic acid
CID 23289811
N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-cyclopropyl-1,2,4-thiadiazol-5-amine
CID 133358615
1-[6-chloro-4-[(3,4-dichlorophenyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylic acid
CID 23289716
N-(1,3-benzodioxol-5-ylmethyl)-6-chloro-2-pyrazin-2-ylthieno[2,3-d]pyrimidin-4-amine
CID 18686797
2-[4-[4-(1,3-benzodioxol-5-ylmethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]cyclohexyl]acetic acid
CID 18378857
N-[2-(1,3-benzodioxol-5-yl)ethyl]-6-methyl-2-(1,2,4-triazol-1-yl)thieno[2,3-d]pyrimidin-4-amine
CID 18460200
N-[2-(1,3-benzodioxol-5-yl)ethyl]-6-ethyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-amine
CID 18460066
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-chloro-5-methylthieno[2,3-d]pyrimidin-4-amine
CID 18460238

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(1,3-benzodioxol-5-yl)ethylamino]-6-chlorothieno[2,3-d]pyrimidin-2-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[4-[2-(1,3-benzodioxol-5-yl)ethylamino]-6-chlorothieno[2,3-d]pyrimidin-2-yl]cyclohexane-1-carboxylic acid (CID 23289670) is 4-[4-[2-(1,3-benzodioxol-5-yl)ethylamino]-6-chlorothieno[2,3-d]pyrimidin-2-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[4-[2-(1,3-benzodioxol-5-yl)ethylamino]-6-chlorothieno[2,3-d]pyrimidin-2-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[4-[2-(1,3-benzodioxol-5-yl)ethylamino]-6-chlorothieno[2,3-d]pyrimidin-2-yl]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(c2nc(NCCc3ccc4c(c3)OCO4)c3cc(Cl)sc3n2)CC1.
What is the InChIKey of 4-[4-[2-(1,3-benzodioxol-5-yl)ethylamino]-6-chlorothieno[2,3-d]pyrimidin-2-yl]cyclohexane-1-carboxylic acid?
The InChIKey is OWNFCZFNMUDMQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O4S/c23-18-10-15-20(24-8-7-12-1-6-16-17(9-12)30-11-29-16)25-19(26-21(15)31-18)13-2-4-14(5-3-13)22(27)28/h1,6,9-10,13-14H,2-5,7-8,11H2,(H,27,28)(H,24,25,26).
What are the key properties of 4-[4-[2-(1,3-benzodioxol-5-yl)ethylamino]-6-chlorothieno[2,3-d]pyrimidin-2-yl]cyclohexane-1-carboxylic acid?
4-[4-[2-(1,3-benzodioxol-5-yl)ethylamino]-6-chlorothieno[2,3-d]pyrimidin-2-yl]cyclohexane-1-carboxylic acid has a molecular weight of 459.96 g/mol, XLogP of 5.09, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(1,3-benzodioxol-5-yl)ethylamino]-6-chlorothieno[2,3-d]pyrimidin-2-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 23289670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).