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

C33H49N3O4S — CID 67991148

IUPAC2-(dimethylamino)ethyl 3-[1-methyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexa-1,5-dien-1-yl]thiophene-2-carboxylate
SMILESCC1CCC(C2=C(c3cc(C4=CCC(NC(=O)OC(C)(C)C)C=C4)sc3C(=O)OCCN(C)C)CCN(C)C2)CC1
InChIInChI=1S/C33H49N3O4S/c1-22-8-10-23(11-9-22)28-21-36(7)17-16-26(28)27-20-29(41-30(27)31(37)39-19-18-35(5)6)24-12-14-25(15-13-24)34-32(38)40-33(2,3)4/h12-14,20,22-23,25H,8-11,15-19,21H2,1-7H3,(H,34,38)
InChIKeyRQIHQSLZQMMDRC-UHFFFAOYSA-N
MW583.84 g/mol
LogP6.62
Rot. Bonds8

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

2-(dimethylamino)ethyl 3-[1-methyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexa-1,5-dien-1-yl]thiophene-2-carboxylate (PubChem CID 67991148) has the molecular formula C33H49N3O4S and a molecular weight of 583.84 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl 3-[1-methyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexa-1,5-dien-1-yl]thiophene-2-carboxylate.

Molecular Properties

Compound Name2-(dimethylamino)ethyl 3-[1-methyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexa-1,5-dien-1-yl]thiophene-2-carboxylate
PubChem CID67991148
Molecular FormulaC33H49N3O4S
Molecular Weight583.84 g/mol
Exact Mass583.34
IUPAC Name2-(dimethylamino)ethyl 3-[1-methyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexa-1,5-dien-1-yl]thiophene-2-carboxylate
SMILESCC1CCC(C2=C(c3cc(C4=CCC(NC(=O)OC(C)(C)C)C=C4)sc3C(=O)OCCN(C)C)CCN(C)C2)CC1
InChIInChI=1S/C33H49N3O4S/c1-22-8-10-23(11-9-22)28-21-36(7)17-16-26(28)27-20-29(41-30(27)31(37)39-19-18-35(5)6)24-12-14-25(15-13-24)34-32(38)40-33(2,3)4/h12-14,20,22-23,25H,8-11,15-19,21H2,1-7H3,(H,34,38)
InChIKeyRQIHQSLZQMMDRC-UHFFFAOYSA-N
XLogP6.62
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.84
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-(dimethylamino)ethyl 3-[1-methyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexa-1,5-dien-1-yl]thiophene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)ethyl 3-[1-methyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexa-1,5-dien-1-yl]thiophene-2-carboxylate?
The IUPAC name of 2-(dimethylamino)ethyl 3-[1-methyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexa-1,5-dien-1-yl]thiophene-2-carboxylate (CID 67991148) is 2-(dimethylamino)ethyl 3-[1-methyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexa-1,5-dien-1-yl]thiophene-2-carboxylate.
What is the SMILES notation for 2-(dimethylamino)ethyl 3-[1-methyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexa-1,5-dien-1-yl]thiophene-2-carboxylate?
The canonical SMILES for 2-(dimethylamino)ethyl 3-[1-methyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexa-1,5-dien-1-yl]thiophene-2-carboxylate is CC1CCC(C2=C(c3cc(C4=CCC(NC(=O)OC(C)(C)C)C=C4)sc3C(=O)OCCN(C)C)CCN(C)C2)CC1.
What is the InChIKey of 2-(dimethylamino)ethyl 3-[1-methyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexa-1,5-dien-1-yl]thiophene-2-carboxylate?
The InChIKey is RQIHQSLZQMMDRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H49N3O4S/c1-22-8-10-23(11-9-22)28-21-36(7)17-16-26(28)27-20-29(41-30(27)31(37)39-19-18-35(5)6)24-12-14-25(15-13-24)34-32(38)40-33(2,3)4/h12-14,20,22-23,25H,8-11,15-19,21H2,1-7H3,(H,34,38).
What are the key properties of 2-(dimethylamino)ethyl 3-[1-methyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexa-1,5-dien-1-yl]thiophene-2-carboxylate?
2-(dimethylamino)ethyl 3-[1-methyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexa-1,5-dien-1-yl]thiophene-2-carboxylate has a molecular weight of 583.84 g/mol, XLogP of 6.62, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)ethyl 3-[1-methyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexa-1,5-dien-1-yl]thiophene-2-carboxylate is sourced from PubChem (CID 67991148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).