(2R,3R,4S)-4-(1-benzothiophen-3-yl)-2-ethoxy-3-(3-hydroxypropyl)-N-methyl-3,4-dihydro-2H-pyran-6-carboxamide

C20H25NO4S — CID 23986499

IUPAC(2R,3R,4S)-4-(1-benzothiophen-3-yl)-2-ethoxy-3-(3-hydroxypropyl)-N-methyl-3,4-dihydro-2H-pyran-6-carboxamide
SMILESCCO[C@@H]1OC(C(=O)NC)=C[C@H](c2csc3ccccc23)[C@H]1CCCO
InChIInChI=1S/C20H25NO4S/c1-3-24-20-14(8-6-10-22)15(11-17(25-20)19(23)21-2)16-12-26-18-9-5-4-7-13(16)18/h4-5,7,9,11-12,14-15,20,22H,3,6,8,10H2,1-2H3,(H,21,23)/t14-,15+,20-/m1/s1
InChIKeyVZMZMIAHZAGSLM-QEEYODRMSA-N
MW375.49 g/mol
LogP3.40
Rot. Bonds7

About (2R,3R,4S)-4-(1-benzothiophen-3-yl)-2-ethoxy-3-(3-hydroxypropyl)-N-methyl-3,4-dihydro-2H-pyran-6-carboxamide

(2R,3R,4S)-4-(1-benzothiophen-3-yl)-2-ethoxy-3-(3-hydroxypropyl)-N-methyl-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 23986499) has the molecular formula C20H25NO4S and a molecular weight of 375.49 g/mol. Its IUPAC name is (2R,3R,4S)-4-(1-benzothiophen-3-yl)-2-ethoxy-3-(3-hydroxypropyl)-N-methyl-3,4-dihydro-2H-pyran-6-carboxamide.

Molecular Properties

Compound Name(2R,3R,4S)-4-(1-benzothiophen-3-yl)-2-ethoxy-3-(3-hydroxypropyl)-N-methyl-3,4-dihydro-2H-pyran-6-carboxamide
PubChem CID23986499
Molecular FormulaC20H25NO4S
Molecular Weight375.49 g/mol
Exact Mass375.15
IUPAC Name(2R,3R,4S)-4-(1-benzothiophen-3-yl)-2-ethoxy-3-(3-hydroxypropyl)-N-methyl-3,4-dihydro-2H-pyran-6-carboxamide
SMILESCCO[C@@H]1OC(C(=O)NC)=C[C@H](c2csc3ccccc23)[C@H]1CCCO
InChIInChI=1S/C20H25NO4S/c1-3-24-20-14(8-6-10-22)15(11-17(25-20)19(23)21-2)16-12-26-18-9-5-4-7-13(16)18/h4-5,7,9,11-12,14-15,20,22H,3,6,8,10H2,1-2H3,(H,21,23)/t14-,15+,20-/m1/s1
InChIKeyVZMZMIAHZAGSLM-QEEYODRMSA-N
XLogP3.40
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

CID 16195763
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CID 16196991
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CID 16197029
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CID 16197072
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CID 16197091
CID 16197091
CID 16197135
CID 16197135
CID 16197180
CID 16197180
CID 16197184
CID 16197184
CID 16195884
CID 16195884
CID 16197182
CID 16197182
CID 16187132
CID 16187132
CID 16187171
CID 16187171

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-4-(1-benzothiophen-3-yl)-2-ethoxy-3-(3-hydroxypropyl)-N-methyl-3,4-dihydro-2H-pyran-6-carboxamide?
The IUPAC name of (2R,3R,4S)-4-(1-benzothiophen-3-yl)-2-ethoxy-3-(3-hydroxypropyl)-N-methyl-3,4-dihydro-2H-pyran-6-carboxamide (CID 23986499) is (2R,3R,4S)-4-(1-benzothiophen-3-yl)-2-ethoxy-3-(3-hydroxypropyl)-N-methyl-3,4-dihydro-2H-pyran-6-carboxamide.
What is the SMILES notation for (2R,3R,4S)-4-(1-benzothiophen-3-yl)-2-ethoxy-3-(3-hydroxypropyl)-N-methyl-3,4-dihydro-2H-pyran-6-carboxamide?
The canonical SMILES for (2R,3R,4S)-4-(1-benzothiophen-3-yl)-2-ethoxy-3-(3-hydroxypropyl)-N-methyl-3,4-dihydro-2H-pyran-6-carboxamide is CCO[C@@H]1OC(C(=O)NC)=C[C@H](c2csc3ccccc23)[C@H]1CCCO.
What is the InChIKey of (2R,3R,4S)-4-(1-benzothiophen-3-yl)-2-ethoxy-3-(3-hydroxypropyl)-N-methyl-3,4-dihydro-2H-pyran-6-carboxamide?
The InChIKey is VZMZMIAHZAGSLM-QEEYODRMSA-N. The full InChI is InChI=1S/C20H25NO4S/c1-3-24-20-14(8-6-10-22)15(11-17(25-20)19(23)21-2)16-12-26-18-9-5-4-7-13(16)18/h4-5,7,9,11-12,14-15,20,22H,3,6,8,10H2,1-2H3,(H,21,23)/t14-,15+,20-/m1/s1.
What are the key properties of (2R,3R,4S)-4-(1-benzothiophen-3-yl)-2-ethoxy-3-(3-hydroxypropyl)-N-methyl-3,4-dihydro-2H-pyran-6-carboxamide?
(2R,3R,4S)-4-(1-benzothiophen-3-yl)-2-ethoxy-3-(3-hydroxypropyl)-N-methyl-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 375.49 g/mol, XLogP of 3.40, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-4-(1-benzothiophen-3-yl)-2-ethoxy-3-(3-hydroxypropyl)-N-methyl-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 23986499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).