(2R,3S,4S)-N-(2,2-dimethoxyethyl)-2-ethoxy-3-(3-hydroxypropyl)-N-methyl-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide

C20H31NO6S — CID 6668630

IUPAC(2R,3S,4S)-N-(2,2-dimethoxyethyl)-2-ethoxy-3-(3-hydroxypropyl)-N-methyl-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide
SMILESCCO[C@@H]1OC(C(=O)N(C)CC(OC)OC)=C[C@H](c2ccsc2)[C@@H]1CCCO
InChIInChI=1S/C20H31NO6S/c1-5-26-20-15(7-6-9-22)16(14-8-10-28-13-14)11-17(27-20)19(23)21(2)12-18(24-3)25-4/h8,10-11,13,15-16,18,20,22H,5-7,9,12H2,1-4H3/t15-,16+,20+/m0/s1
InChIKeyPGPQZMZYUWSKMT-RZQQEMMASA-N
MW413.54 g/mol
LogP2.57
Rot. Bonds11

About (2R,3S,4S)-N-(2,2-dimethoxyethyl)-2-ethoxy-3-(3-hydroxypropyl)-N-methyl-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide

(2R,3S,4S)-N-(2,2-dimethoxyethyl)-2-ethoxy-3-(3-hydroxypropyl)-N-methyl-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 6668630) has the molecular formula C20H31NO6S and a molecular weight of 413.54 g/mol. Its IUPAC name is (2R,3S,4S)-N-(2,2-dimethoxyethyl)-2-ethoxy-3-(3-hydroxypropyl)-N-methyl-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide.

Molecular Properties

Compound Name(2R,3S,4S)-N-(2,2-dimethoxyethyl)-2-ethoxy-3-(3-hydroxypropyl)-N-methyl-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide
PubChem CID6668630
Molecular FormulaC20H31NO6S
Molecular Weight413.54 g/mol
Exact Mass413.19
IUPAC Name(2R,3S,4S)-N-(2,2-dimethoxyethyl)-2-ethoxy-3-(3-hydroxypropyl)-N-methyl-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide
SMILESCCO[C@@H]1OC(C(=O)N(C)CC(OC)OC)=C[C@H](c2ccsc2)[C@@H]1CCCO
InChIInChI=1S/C20H31NO6S/c1-5-26-20-15(7-6-9-22)16(14-8-10-28-13-14)11-17(27-20)19(23)21(2)12-18(24-3)25-4/h8,10-11,13,15-16,18,20,22H,5-7,9,12H2,1-4H3/t15-,16+,20+/m0/s1
InChIKeyPGPQZMZYUWSKMT-RZQQEMMASA-N
XLogP2.57
TPSA77.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S)-N-(2,2-dimethoxyethyl)-2-ethoxy-3-(3-hydroxypropyl)-N-methyl-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide?
The IUPAC name of (2R,3S,4S)-N-(2,2-dimethoxyethyl)-2-ethoxy-3-(3-hydroxypropyl)-N-methyl-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide (CID 6668630) is (2R,3S,4S)-N-(2,2-dimethoxyethyl)-2-ethoxy-3-(3-hydroxypropyl)-N-methyl-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide.
What is the SMILES notation for (2R,3S,4S)-N-(2,2-dimethoxyethyl)-2-ethoxy-3-(3-hydroxypropyl)-N-methyl-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide?
The canonical SMILES for (2R,3S,4S)-N-(2,2-dimethoxyethyl)-2-ethoxy-3-(3-hydroxypropyl)-N-methyl-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide is CCO[C@@H]1OC(C(=O)N(C)CC(OC)OC)=C[C@H](c2ccsc2)[C@@H]1CCCO.
What is the InChIKey of (2R,3S,4S)-N-(2,2-dimethoxyethyl)-2-ethoxy-3-(3-hydroxypropyl)-N-methyl-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide?
The InChIKey is PGPQZMZYUWSKMT-RZQQEMMASA-N. The full InChI is InChI=1S/C20H31NO6S/c1-5-26-20-15(7-6-9-22)16(14-8-10-28-13-14)11-17(27-20)19(23)21(2)12-18(24-3)25-4/h8,10-11,13,15-16,18,20,22H,5-7,9,12H2,1-4H3/t15-,16+,20+/m0/s1.
What are the key properties of (2R,3S,4S)-N-(2,2-dimethoxyethyl)-2-ethoxy-3-(3-hydroxypropyl)-N-methyl-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide?
(2R,3S,4S)-N-(2,2-dimethoxyethyl)-2-ethoxy-3-(3-hydroxypropyl)-N-methyl-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 413.54 g/mol, XLogP of 2.57, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S)-N-(2,2-dimethoxyethyl)-2-ethoxy-3-(3-hydroxypropyl)-N-methyl-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 6668630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).