(2S,4S)-4-(1-benzothiophen-3-yl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-N-prop-2-ynyl-3,4-dihydro-2H-pyran-6-carboxamide

C28H30N2O7S2 — CID 23902772

IUPAC(2S,4S)-4-(1-benzothiophen-3-yl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-N-prop-2-ynyl-3,4-dihydro-2H-pyran-6-carboxamide
SMILESC#CCNC(=O)C1=C[C@@H](c2csc3ccccc23)C[C@@H](OCCN(CCO)S(=O)(=O)c2ccc(OC)cc2)O1
InChIInChI=1S/C28H30N2O7S2/c1-3-12-29-28(32)25-17-20(24-19-38-26-7-5-4-6-23(24)26)18-27(37-25)36-16-14-30(13-15-31)39(33,34)22-10-8-21(35-2)9-11-22/h1,4-11,17,19-20,27,31H,12-16,18H2,2H3,(H,29,32)/t20-,27+/m1/s1
InChIKeyWRLLFULHLPZRGP-HRFSGMKKSA-N
MW570.69 g/mol
LogP3.07
Rot. Bonds12

About (2S,4S)-4-(1-benzothiophen-3-yl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-N-prop-2-ynyl-3,4-dihydro-2H-pyran-6-carboxamide

(2S,4S)-4-(1-benzothiophen-3-yl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-N-prop-2-ynyl-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 23902772) has the molecular formula C28H30N2O7S2 and a molecular weight of 570.69 g/mol. Its IUPAC name is (2S,4S)-4-(1-benzothiophen-3-yl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-N-prop-2-ynyl-3,4-dihydro-2H-pyran-6-carboxamide.

Molecular Properties

Compound Name(2S,4S)-4-(1-benzothiophen-3-yl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-N-prop-2-ynyl-3,4-dihydro-2H-pyran-6-carboxamide
PubChem CID23902772
Molecular FormulaC28H30N2O7S2
Molecular Weight570.69 g/mol
Exact Mass570.15
IUPAC Name(2S,4S)-4-(1-benzothiophen-3-yl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-N-prop-2-ynyl-3,4-dihydro-2H-pyran-6-carboxamide
SMILESC#CCNC(=O)C1=C[C@@H](c2csc3ccccc23)C[C@@H](OCCN(CCO)S(=O)(=O)c2ccc(OC)cc2)O1
InChIInChI=1S/C28H30N2O7S2/c1-3-12-29-28(32)25-17-20(24-19-38-26-7-5-4-6-23(24)26)18-27(37-25)36-16-14-30(13-15-31)39(33,34)22-10-8-21(35-2)9-11-22/h1,4-11,17,19-20,27,31H,12-16,18H2,2H3,(H,29,32)/t20-,27+/m1/s1
InChIKeyWRLLFULHLPZRGP-HRFSGMKKSA-N
XLogP3.07
TPSA114.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.69
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-(1-benzothiophen-3-yl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-N-prop-2-ynyl-3,4-dihydro-2H-pyran-6-carboxamide?
The IUPAC name of (2S,4S)-4-(1-benzothiophen-3-yl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-N-prop-2-ynyl-3,4-dihydro-2H-pyran-6-carboxamide (CID 23902772) is (2S,4S)-4-(1-benzothiophen-3-yl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-N-prop-2-ynyl-3,4-dihydro-2H-pyran-6-carboxamide.
What is the SMILES notation for (2S,4S)-4-(1-benzothiophen-3-yl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-N-prop-2-ynyl-3,4-dihydro-2H-pyran-6-carboxamide?
The canonical SMILES for (2S,4S)-4-(1-benzothiophen-3-yl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-N-prop-2-ynyl-3,4-dihydro-2H-pyran-6-carboxamide is C#CCNC(=O)C1=C[C@@H](c2csc3ccccc23)C[C@@H](OCCN(CCO)S(=O)(=O)c2ccc(OC)cc2)O1.
What is the InChIKey of (2S,4S)-4-(1-benzothiophen-3-yl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-N-prop-2-ynyl-3,4-dihydro-2H-pyran-6-carboxamide?
The InChIKey is WRLLFULHLPZRGP-HRFSGMKKSA-N. The full InChI is InChI=1S/C28H30N2O7S2/c1-3-12-29-28(32)25-17-20(24-19-38-26-7-5-4-6-23(24)26)18-27(37-25)36-16-14-30(13-15-31)39(33,34)22-10-8-21(35-2)9-11-22/h1,4-11,17,19-20,27,31H,12-16,18H2,2H3,(H,29,32)/t20-,27+/m1/s1.
What are the key properties of (2S,4S)-4-(1-benzothiophen-3-yl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-N-prop-2-ynyl-3,4-dihydro-2H-pyran-6-carboxamide?
(2S,4S)-4-(1-benzothiophen-3-yl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-N-prop-2-ynyl-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 570.69 g/mol, XLogP of 3.07, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-(1-benzothiophen-3-yl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-N-prop-2-ynyl-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 23902772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).