(2R,3R,4S)-2-ethoxy-3-(3-hydroxypropyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide

C34H32N2O6S — CID 6671175

IUPAC(2R,3R,4S)-2-ethoxy-3-(3-hydroxypropyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide
SMILESCCO[C@@H]1OC(C(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)=C[C@H](c2coc3ccccc3c2=O)[C@H]1CCCO
InChIInChI=1S/C34H32N2O6S/c1-3-40-34-23(8-6-16-37)25(26-19-41-28-9-5-4-7-24(28)31(26)38)18-29(42-34)32(39)35-22-13-11-21(12-14-22)33-36-27-15-10-20(2)17-30(27)43-33/h4-5,7,9-15,17-19,23,25,34,37H,3,6,8,16H2,1-2H3,(H,35,39)/t23-,25+,34-/m1/s1
InChIKeyHXBDVQVVOQSBMO-LPNMUYAPSA-N
MW596.71 g/mol
LogP6.77
Rot. Bonds9

About (2R,3R,4S)-2-ethoxy-3-(3-hydroxypropyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide

(2R,3R,4S)-2-ethoxy-3-(3-hydroxypropyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 6671175) has the molecular formula C34H32N2O6S and a molecular weight of 596.71 g/mol. Its IUPAC name is (2R,3R,4S)-2-ethoxy-3-(3-hydroxypropyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide.

Molecular Properties

Compound Name(2R,3R,4S)-2-ethoxy-3-(3-hydroxypropyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide
PubChem CID6671175
Molecular FormulaC34H32N2O6S
Molecular Weight596.71 g/mol
Exact Mass596.20
IUPAC Name(2R,3R,4S)-2-ethoxy-3-(3-hydroxypropyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide
SMILESCCO[C@@H]1OC(C(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)=C[C@H](c2coc3ccccc3c2=O)[C@H]1CCCO
InChIInChI=1S/C34H32N2O6S/c1-3-40-34-23(8-6-16-37)25(26-19-41-28-9-5-4-7-24(28)31(26)38)18-29(42-34)32(39)35-22-13-11-21(12-14-22)33-36-27-15-10-20(2)17-30(27)43-33/h4-5,7,9-15,17-19,23,25,34,37H,3,6,8,16H2,1-2H3,(H,35,39)/t23-,25+,34-/m1/s1
InChIKeyHXBDVQVVOQSBMO-LPNMUYAPSA-N
XLogP6.77
TPSA110.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.71
LogP ≤ 56.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2R,3R,4S)-2-ethoxy-3-(3-hydroxypropyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-2-ethoxy-3-(3-hydroxypropyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide?
The IUPAC name of (2R,3R,4S)-2-ethoxy-3-(3-hydroxypropyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide (CID 6671175) is (2R,3R,4S)-2-ethoxy-3-(3-hydroxypropyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide.
What is the SMILES notation for (2R,3R,4S)-2-ethoxy-3-(3-hydroxypropyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide?
The canonical SMILES for (2R,3R,4S)-2-ethoxy-3-(3-hydroxypropyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide is CCO[C@@H]1OC(C(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)=C[C@H](c2coc3ccccc3c2=O)[C@H]1CCCO.
What is the InChIKey of (2R,3R,4S)-2-ethoxy-3-(3-hydroxypropyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide?
The InChIKey is HXBDVQVVOQSBMO-LPNMUYAPSA-N. The full InChI is InChI=1S/C34H32N2O6S/c1-3-40-34-23(8-6-16-37)25(26-19-41-28-9-5-4-7-24(28)31(26)38)18-29(42-34)32(39)35-22-13-11-21(12-14-22)33-36-27-15-10-20(2)17-30(27)43-33/h4-5,7,9-15,17-19,23,25,34,37H,3,6,8,16H2,1-2H3,(H,35,39)/t23-,25+,34-/m1/s1.
What are the key properties of (2R,3R,4S)-2-ethoxy-3-(3-hydroxypropyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide?
(2R,3R,4S)-2-ethoxy-3-(3-hydroxypropyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 596.71 g/mol, XLogP of 6.77, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-2-ethoxy-3-(3-hydroxypropyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 6671175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).