2-phenylethyl (4R,7R)-2-methyl-4-(6-methyl-4-oxochromen-3-yl)-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

C33H29NO5S — CID 1262385

IUPAC2-phenylethyl (4R,7R)-2-methyl-4-(6-methyl-4-oxochromen-3-yl)-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCC1=C(C(=O)OCCc2ccccc2)[C@@H](c2coc3ccc(C)cc3c2=O)C2=C(C[C@@H](c3cccs3)CC2=O)N1
InChIInChI=1S/C33H29NO5S/c1-19-10-11-27-23(15-19)32(36)24(18-39-27)30-29(33(37)38-13-12-21-7-4-3-5-8-21)20(2)34-25-16-22(17-26(35)31(25)30)28-9-6-14-40-28/h3-11,14-15,18,22,30,34H,12-13,16-17H2,1-2H3/t22-,30-/m1/s1
InChIKeyBTNGZFOOMNHOFP-YKGWIAGDSA-N
MW551.66 g/mol
LogP6.31
Rot. Bonds6

About 2-phenylethyl (4R,7R)-2-methyl-4-(6-methyl-4-oxochromen-3-yl)-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

2-phenylethyl (4R,7R)-2-methyl-4-(6-methyl-4-oxochromen-3-yl)-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 1262385) has the molecular formula C33H29NO5S and a molecular weight of 551.66 g/mol. Its IUPAC name is 2-phenylethyl (4R,7R)-2-methyl-4-(6-methyl-4-oxochromen-3-yl)-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Name2-phenylethyl (4R,7R)-2-methyl-4-(6-methyl-4-oxochromen-3-yl)-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
PubChem CID1262385
Molecular FormulaC33H29NO5S
Molecular Weight551.66 g/mol
Exact Mass551.18
IUPAC Name2-phenylethyl (4R,7R)-2-methyl-4-(6-methyl-4-oxochromen-3-yl)-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCC1=C(C(=O)OCCc2ccccc2)[C@@H](c2coc3ccc(C)cc3c2=O)C2=C(C[C@@H](c3cccs3)CC2=O)N1
InChIInChI=1S/C33H29NO5S/c1-19-10-11-27-23(15-19)32(36)24(18-39-27)30-29(33(37)38-13-12-21-7-4-3-5-8-21)20(2)34-25-16-22(17-26(35)31(25)30)28-9-6-14-40-28/h3-11,14-15,18,22,30,34H,12-13,16-17H2,1-2H3/t22-,30-/m1/s1
InChIKeyBTNGZFOOMNHOFP-YKGWIAGDSA-N
XLogP6.31
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.66
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-phenylethyl (4R,7R)-2-methyl-4-(6-methyl-4-oxochromen-3-yl)-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate with MolForge

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Related Compounds

2-phenylethyl 2-methyl-4-(5-methylfuran-2-yl)-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2919870
2-phenylethyl (4S,7S)-2-methyl-4-(5-methylfuran-2-yl)-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1073806
propan-2-yl (4S,7S)-2-methyl-5-oxo-4-(4-oxochromen-3-yl)-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1073434
2-methoxyethyl 7-(3-methoxyphenyl)-2-methyl-4-(6-methyl-4-oxochromen-3-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 3436456
oxolan-2-ylmethyl 2-methyl-5-oxo-4-(4-oxochromen-3-yl)-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2916946
[(2S)-oxolan-2-yl]methyl (4S,7S)-2-methyl-5-oxo-4-(4-oxochromen-3-yl)-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 51704952
2-phenylethyl 4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 3340788
6-(6-methyl-4-oxochromen-3-yl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 3260571
benzyl (4R,7S)-2-methyl-5-oxo-4,7-dithiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1325557
2-methoxyethyl 4-(2-fluorophenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 3149783
2-ethylsulfanylethyl 7-(3-methoxyphenyl)-2-methyl-4-(6-methyl-4-oxochromen-3-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 4034069
ethyl (4R,7S)-2-methyl-5-oxo-4,7-dithiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1158423

Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl (4R,7R)-2-methyl-4-(6-methyl-4-oxochromen-3-yl)-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The IUPAC name of 2-phenylethyl (4R,7R)-2-methyl-4-(6-methyl-4-oxochromen-3-yl)-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 1262385) is 2-phenylethyl (4R,7R)-2-methyl-4-(6-methyl-4-oxochromen-3-yl)-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.
What is the SMILES notation for 2-phenylethyl (4R,7R)-2-methyl-4-(6-methyl-4-oxochromen-3-yl)-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The canonical SMILES for 2-phenylethyl (4R,7R)-2-methyl-4-(6-methyl-4-oxochromen-3-yl)-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is CC1=C(C(=O)OCCc2ccccc2)[C@@H](c2coc3ccc(C)cc3c2=O)C2=C(C[C@@H](c3cccs3)CC2=O)N1.
What is the InChIKey of 2-phenylethyl (4R,7R)-2-methyl-4-(6-methyl-4-oxochromen-3-yl)-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The InChIKey is BTNGZFOOMNHOFP-YKGWIAGDSA-N. The full InChI is InChI=1S/C33H29NO5S/c1-19-10-11-27-23(15-19)32(36)24(18-39-27)30-29(33(37)38-13-12-21-7-4-3-5-8-21)20(2)34-25-16-22(17-26(35)31(25)30)28-9-6-14-40-28/h3-11,14-15,18,22,30,34H,12-13,16-17H2,1-2H3/t22-,30-/m1/s1.
What are the key properties of 2-phenylethyl (4R,7R)-2-methyl-4-(6-methyl-4-oxochromen-3-yl)-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
2-phenylethyl (4R,7R)-2-methyl-4-(6-methyl-4-oxochromen-3-yl)-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 551.66 g/mol, XLogP of 6.31, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl (4R,7R)-2-methyl-4-(6-methyl-4-oxochromen-3-yl)-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 1262385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).