2-(dimethylamino)ethyl 5-iodo-3-[1-methyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]thiophene-2-carboxylate

C22H33IN2O2S — CID 67991147

IUPAC2-(dimethylamino)ethyl 5-iodo-3-[1-methyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]thiophene-2-carboxylate
SMILESCC1CCC(C2=C(c3cc(I)sc3C(=O)OCCN(C)C)CCN(C)C2)CC1
InChIInChI=1S/C22H33IN2O2S/c1-15-5-7-16(8-6-15)19-14-25(4)10-9-17(19)18-13-20(23)28-21(18)22(26)27-12-11-24(2)3/h13,15-16H,5-12,14H2,1-4H3
InChIKeyYTKYWHSALVBZHT-UHFFFAOYSA-N
MW516.49 g/mol
LogP4.99
Rot. Bonds6

About 2-(dimethylamino)ethyl 5-iodo-3-[1-methyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]thiophene-2-carboxylate

2-(dimethylamino)ethyl 5-iodo-3-[1-methyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]thiophene-2-carboxylate (PubChem CID 67991147) has the molecular formula C22H33IN2O2S and a molecular weight of 516.49 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl 5-iodo-3-[1-methyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]thiophene-2-carboxylate.

Molecular Properties

Compound Name2-(dimethylamino)ethyl 5-iodo-3-[1-methyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]thiophene-2-carboxylate
PubChem CID67991147
Molecular FormulaC22H33IN2O2S
Molecular Weight516.49 g/mol
Exact Mass516.13
IUPAC Name2-(dimethylamino)ethyl 5-iodo-3-[1-methyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]thiophene-2-carboxylate
SMILESCC1CCC(C2=C(c3cc(I)sc3C(=O)OCCN(C)C)CCN(C)C2)CC1
InChIInChI=1S/C22H33IN2O2S/c1-15-5-7-16(8-6-15)19-14-25(4)10-9-17(19)18-13-20(23)28-21(18)22(26)27-12-11-24(2)3/h13,15-16H,5-12,14H2,1-4H3
InChIKeyYTKYWHSALVBZHT-UHFFFAOYSA-N
XLogP4.99
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.49
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)ethyl 5-iodo-3-[1-methyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]thiophene-2-carboxylate?
The IUPAC name of 2-(dimethylamino)ethyl 5-iodo-3-[1-methyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]thiophene-2-carboxylate (CID 67991147) is 2-(dimethylamino)ethyl 5-iodo-3-[1-methyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]thiophene-2-carboxylate.
What is the SMILES notation for 2-(dimethylamino)ethyl 5-iodo-3-[1-methyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]thiophene-2-carboxylate?
The canonical SMILES for 2-(dimethylamino)ethyl 5-iodo-3-[1-methyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]thiophene-2-carboxylate is CC1CCC(C2=C(c3cc(I)sc3C(=O)OCCN(C)C)CCN(C)C2)CC1.
What is the InChIKey of 2-(dimethylamino)ethyl 5-iodo-3-[1-methyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]thiophene-2-carboxylate?
The InChIKey is YTKYWHSALVBZHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33IN2O2S/c1-15-5-7-16(8-6-15)19-14-25(4)10-9-17(19)18-13-20(23)28-21(18)22(26)27-12-11-24(2)3/h13,15-16H,5-12,14H2,1-4H3.
What are the key properties of 2-(dimethylamino)ethyl 5-iodo-3-[1-methyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]thiophene-2-carboxylate?
2-(dimethylamino)ethyl 5-iodo-3-[1-methyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]thiophene-2-carboxylate has a molecular weight of 516.49 g/mol, XLogP of 4.99, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)ethyl 5-iodo-3-[1-methyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]thiophene-2-carboxylate is sourced from PubChem (CID 67991147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).