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

C38H41N3O7S — CID 6671003

IUPAC(2S,3R,4R)-4-(1-acetylindol-3-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide
SMILESCCO[C@H]1OC(C(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)=C[C@@H](c2cn(C(C)=O)c3ccccc23)[C@H]1CCOCCOCCO
InChIInChI=1S/C38H41N3O7S/c1-4-47-38-29(15-17-45-19-20-46-18-16-42)30(31-23-41(25(3)43)33-8-6-5-7-28(31)33)22-34(48-38)36(44)39-27-12-10-26(11-13-27)37-40-32-14-9-24(2)21-35(32)49-37/h5-14,21-23,29-30,38,42H,4,15-20H2,1-3H3,(H,39,44)/t29-,30-,38+/m1/s1
InChIKeyXCMLBCSCTXNJIS-ACIJXJFPSA-N
MW683.83 g/mol
LogP6.92
Rot. Bonds14

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

(2S,3R,4R)-4-(1-acetylindol-3-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 6671003) has the molecular formula C38H41N3O7S and a molecular weight of 683.83 g/mol. Its IUPAC name is (2S,3R,4R)-4-(1-acetylindol-3-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide.

Molecular Properties

Compound Name(2S,3R,4R)-4-(1-acetylindol-3-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide
PubChem CID6671003
Molecular FormulaC38H41N3O7S
Molecular Weight683.83 g/mol
Exact Mass683.27
IUPAC Name(2S,3R,4R)-4-(1-acetylindol-3-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide
SMILESCCO[C@H]1OC(C(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)=C[C@@H](c2cn(C(C)=O)c3ccccc23)[C@H]1CCOCCOCCO
InChIInChI=1S/C38H41N3O7S/c1-4-47-38-29(15-17-45-19-20-46-18-16-42)30(31-23-41(25(3)43)33-8-6-5-7-28(31)33)22-34(48-38)36(44)39-27-12-10-26(11-13-27)37-40-32-14-9-24(2)21-35(32)49-37/h5-14,21-23,29-30,38,42H,4,15-20H2,1-3H3,(H,39,44)/t29-,30-,38+/m1/s1
InChIKeyXCMLBCSCTXNJIS-ACIJXJFPSA-N
XLogP6.92
TPSA121.14 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.83
LogP ≤ 56.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R)-4-(1-acetylindol-3-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide?
The IUPAC name of (2S,3R,4R)-4-(1-acetylindol-3-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide (CID 6671003) is (2S,3R,4R)-4-(1-acetylindol-3-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide.
What is the SMILES notation for (2S,3R,4R)-4-(1-acetylindol-3-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide?
The canonical SMILES for (2S,3R,4R)-4-(1-acetylindol-3-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide is CCO[C@H]1OC(C(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)=C[C@@H](c2cn(C(C)=O)c3ccccc23)[C@H]1CCOCCOCCO.
What is the InChIKey of (2S,3R,4R)-4-(1-acetylindol-3-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide?
The InChIKey is XCMLBCSCTXNJIS-ACIJXJFPSA-N. The full InChI is InChI=1S/C38H41N3O7S/c1-4-47-38-29(15-17-45-19-20-46-18-16-42)30(31-23-41(25(3)43)33-8-6-5-7-28(31)33)22-34(48-38)36(44)39-27-12-10-26(11-13-27)37-40-32-14-9-24(2)21-35(32)49-37/h5-14,21-23,29-30,38,42H,4,15-20H2,1-3H3,(H,39,44)/t29-,30-,38+/m1/s1.
What are the key properties of (2S,3R,4R)-4-(1-acetylindol-3-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide?
(2S,3R,4R)-4-(1-acetylindol-3-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 683.83 g/mol, XLogP of 6.92, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R)-4-(1-acetylindol-3-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 6671003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).