N-[1-[(E)-3-ethoxyprop-2-enoyl]-3,4-dihydro-2H-pyridin-5-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

C32H29N5O5S — CID 155257470

IUPACN-[1-[(E)-3-ethoxyprop-2-enoyl]-3,4-dihydro-2H-pyridin-5-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
SMILESCCO/C=C/C(=O)N1C=C(NC(=O)c2sc3nccc4c3c2NC(=O)N4c2ccc(Oc3ccccc3)cc2C)CCC1
InChIInChI=1S/C32H29N5O5S/c1-3-41-17-14-26(38)36-16-7-8-21(19-36)34-30(39)29-28-27-25(13-15-33-31(27)43-29)37(32(40)35-28)24-12-11-23(18-20(24)2)42-22-9-5-4-6-10-22/h4-6,9-15,17-19H,3,7-8,16H2,1-2H3,(H,34,39)(H,35,40)/b17-14+
InChIKeyQDCQWUVSHHFNBK-SAPNQHFASA-N
MW595.68 g/mol
LogP6.82
Rot. Bonds8

About N-[1-[(E)-3-ethoxyprop-2-enoyl]-3,4-dihydro-2H-pyridin-5-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

N-[1-[(E)-3-ethoxyprop-2-enoyl]-3,4-dihydro-2H-pyridin-5-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (PubChem CID 155257470) has the molecular formula C32H29N5O5S and a molecular weight of 595.68 g/mol. Its IUPAC name is N-[1-[(E)-3-ethoxyprop-2-enoyl]-3,4-dihydro-2H-pyridin-5-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.

Molecular Properties

Compound NameN-[1-[(E)-3-ethoxyprop-2-enoyl]-3,4-dihydro-2H-pyridin-5-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
PubChem CID155257470
Molecular FormulaC32H29N5O5S
Molecular Weight595.68 g/mol
Exact Mass595.19
IUPAC NameN-[1-[(E)-3-ethoxyprop-2-enoyl]-3,4-dihydro-2H-pyridin-5-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
SMILESCCO/C=C/C(=O)N1C=C(NC(=O)c2sc3nccc4c3c2NC(=O)N4c2ccc(Oc3ccccc3)cc2C)CCC1
InChIInChI=1S/C32H29N5O5S/c1-3-41-17-14-26(38)36-16-7-8-21(19-36)34-30(39)29-28-27-25(13-15-33-31(27)43-29)37(32(40)35-28)24-12-11-23(18-20(24)2)42-22-9-5-4-6-10-22/h4-6,9-15,17-19H,3,7-8,16H2,1-2H3,(H,34,39)(H,35,40)/b17-14+
InChIKeyQDCQWUVSHHFNBK-SAPNQHFASA-N
XLogP6.82
TPSA113.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.68
LogP ≤ 56.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(E)-3-ethoxyprop-2-enoyl]-3,4-dihydro-2H-pyridin-5-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
The IUPAC name of N-[1-[(E)-3-ethoxyprop-2-enoyl]-3,4-dihydro-2H-pyridin-5-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (CID 155257470) is N-[1-[(E)-3-ethoxyprop-2-enoyl]-3,4-dihydro-2H-pyridin-5-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.
What is the SMILES notation for N-[1-[(E)-3-ethoxyprop-2-enoyl]-3,4-dihydro-2H-pyridin-5-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
The canonical SMILES for N-[1-[(E)-3-ethoxyprop-2-enoyl]-3,4-dihydro-2H-pyridin-5-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is CCO/C=C/C(=O)N1C=C(NC(=O)c2sc3nccc4c3c2NC(=O)N4c2ccc(Oc3ccccc3)cc2C)CCC1.
What is the InChIKey of N-[1-[(E)-3-ethoxyprop-2-enoyl]-3,4-dihydro-2H-pyridin-5-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
The InChIKey is QDCQWUVSHHFNBK-SAPNQHFASA-N. The full InChI is InChI=1S/C32H29N5O5S/c1-3-41-17-14-26(38)36-16-7-8-21(19-36)34-30(39)29-28-27-25(13-15-33-31(27)43-29)37(32(40)35-28)24-12-11-23(18-20(24)2)42-22-9-5-4-6-10-22/h4-6,9-15,17-19H,3,7-8,16H2,1-2H3,(H,34,39)(H,35,40)/b17-14+.
What are the key properties of N-[1-[(E)-3-ethoxyprop-2-enoyl]-3,4-dihydro-2H-pyridin-5-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
N-[1-[(E)-3-ethoxyprop-2-enoyl]-3,4-dihydro-2H-pyridin-5-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide has a molecular weight of 595.68 g/mol, XLogP of 6.82, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(E)-3-ethoxyprop-2-enoyl]-3,4-dihydro-2H-pyridin-5-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is sourced from PubChem (CID 155257470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).