(2S,3R,4R)-N-[(4-bromophenyl)methyl]-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-4-thiophen-2-yl-3,4-dihydro-2H-pyran-6-carboxamide

C25H32BrNO6S — CID 6672012

IUPAC(2S,3R,4R)-N-[(4-bromophenyl)methyl]-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-4-thiophen-2-yl-3,4-dihydro-2H-pyran-6-carboxamide
SMILESCCO[C@H]1OC(C(=O)NCc2ccc(Br)cc2)=C[C@@H](c2cccs2)[C@H]1CCOCCOCCO
InChIInChI=1S/C25H32BrNO6S/c1-2-32-25-20(9-11-30-13-14-31-12-10-28)21(23-4-3-15-34-23)16-22(33-25)24(29)27-17-18-5-7-19(26)8-6-18/h3-8,15-16,20-21,25,28H,2,9-14,17H2,1H3,(H,27,29)/t20-,21-,25+/m1/s1
InChIKeyWMLDJVJSWJDNNI-OTPAQWSUSA-N
MW554.50 g/mol
LogP4.22
Rot. Bonds14

About (2S,3R,4R)-N-[(4-bromophenyl)methyl]-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-4-thiophen-2-yl-3,4-dihydro-2H-pyran-6-carboxamide

(2S,3R,4R)-N-[(4-bromophenyl)methyl]-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-4-thiophen-2-yl-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 6672012) has the molecular formula C25H32BrNO6S and a molecular weight of 554.50 g/mol. Its IUPAC name is (2S,3R,4R)-N-[(4-bromophenyl)methyl]-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-4-thiophen-2-yl-3,4-dihydro-2H-pyran-6-carboxamide.

Molecular Properties

Compound Name(2S,3R,4R)-N-[(4-bromophenyl)methyl]-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-4-thiophen-2-yl-3,4-dihydro-2H-pyran-6-carboxamide
PubChem CID6672012
Molecular FormulaC25H32BrNO6S
Molecular Weight554.50 g/mol
Exact Mass553.11
IUPAC Name(2S,3R,4R)-N-[(4-bromophenyl)methyl]-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-4-thiophen-2-yl-3,4-dihydro-2H-pyran-6-carboxamide
SMILESCCO[C@H]1OC(C(=O)NCc2ccc(Br)cc2)=C[C@@H](c2cccs2)[C@H]1CCOCCOCCO
InChIInChI=1S/C25H32BrNO6S/c1-2-32-25-20(9-11-30-13-14-31-12-10-28)21(23-4-3-15-34-23)16-22(33-25)24(29)27-17-18-5-7-19(26)8-6-18/h3-8,15-16,20-21,25,28H,2,9-14,17H2,1H3,(H,27,29)/t20-,21-,25+/m1/s1
InChIKeyWMLDJVJSWJDNNI-OTPAQWSUSA-N
XLogP4.22
TPSA86.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.50
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R)-N-[(4-bromophenyl)methyl]-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-4-thiophen-2-yl-3,4-dihydro-2H-pyran-6-carboxamide?
The IUPAC name of (2S,3R,4R)-N-[(4-bromophenyl)methyl]-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-4-thiophen-2-yl-3,4-dihydro-2H-pyran-6-carboxamide (CID 6672012) is (2S,3R,4R)-N-[(4-bromophenyl)methyl]-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-4-thiophen-2-yl-3,4-dihydro-2H-pyran-6-carboxamide.
What is the SMILES notation for (2S,3R,4R)-N-[(4-bromophenyl)methyl]-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-4-thiophen-2-yl-3,4-dihydro-2H-pyran-6-carboxamide?
The canonical SMILES for (2S,3R,4R)-N-[(4-bromophenyl)methyl]-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-4-thiophen-2-yl-3,4-dihydro-2H-pyran-6-carboxamide is CCO[C@H]1OC(C(=O)NCc2ccc(Br)cc2)=C[C@@H](c2cccs2)[C@H]1CCOCCOCCO.
What is the InChIKey of (2S,3R,4R)-N-[(4-bromophenyl)methyl]-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-4-thiophen-2-yl-3,4-dihydro-2H-pyran-6-carboxamide?
The InChIKey is WMLDJVJSWJDNNI-OTPAQWSUSA-N. The full InChI is InChI=1S/C25H32BrNO6S/c1-2-32-25-20(9-11-30-13-14-31-12-10-28)21(23-4-3-15-34-23)16-22(33-25)24(29)27-17-18-5-7-19(26)8-6-18/h3-8,15-16,20-21,25,28H,2,9-14,17H2,1H3,(H,27,29)/t20-,21-,25+/m1/s1.
What are the key properties of (2S,3R,4R)-N-[(4-bromophenyl)methyl]-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-4-thiophen-2-yl-3,4-dihydro-2H-pyran-6-carboxamide?
(2S,3R,4R)-N-[(4-bromophenyl)methyl]-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-4-thiophen-2-yl-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 554.50 g/mol, XLogP of 4.22, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R)-N-[(4-bromophenyl)methyl]-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-4-thiophen-2-yl-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 6672012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).