(2R,4R)-4-(1-benzothiophen-3-yl)-N-cyclopropyl-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxamide

C25H25NO4S — CID 16745409

IUPAC(2R,4R)-4-(1-benzothiophen-3-yl)-N-cyclopropyl-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxamide
SMILESO=C(NC1CC1)C1=C[C@H](c2csc3ccccc23)C[C@H](OCc2ccc(CO)cc2)O1
InChIInChI=1S/C25H25NO4S/c27-13-16-5-7-17(8-6-16)14-29-24-12-18(11-22(30-24)25(28)26-19-9-10-19)21-15-31-23-4-2-1-3-20(21)23/h1-8,11,15,18-19,24,27H,9-10,12-14H2,(H,26,28)/t18-,24+/m0/s1
InChIKeyMQEPVZWOVCEBLX-MHECFPHRSA-N
MW435.55 g/mol
LogP4.60
Rot. Bonds7

About (2R,4R)-4-(1-benzothiophen-3-yl)-N-cyclopropyl-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxamide

(2R,4R)-4-(1-benzothiophen-3-yl)-N-cyclopropyl-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 16745409) has the molecular formula C25H25NO4S and a molecular weight of 435.55 g/mol. Its IUPAC name is (2R,4R)-4-(1-benzothiophen-3-yl)-N-cyclopropyl-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxamide.

Molecular Properties

Compound Name(2R,4R)-4-(1-benzothiophen-3-yl)-N-cyclopropyl-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxamide
PubChem CID16745409
Molecular FormulaC25H25NO4S
Molecular Weight435.55 g/mol
Exact Mass435.15
IUPAC Name(2R,4R)-4-(1-benzothiophen-3-yl)-N-cyclopropyl-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxamide
SMILESO=C(NC1CC1)C1=C[C@H](c2csc3ccccc23)C[C@H](OCc2ccc(CO)cc2)O1
InChIInChI=1S/C25H25NO4S/c27-13-16-5-7-17(8-6-16)14-29-24-12-18(11-22(30-24)25(28)26-19-9-10-19)21-15-31-23-4-2-1-3-20(21)23/h1-8,11,15,18-19,24,27H,9-10,12-14H2,(H,26,28)/t18-,24+/m0/s1
InChIKeyMQEPVZWOVCEBLX-MHECFPHRSA-N
XLogP4.60
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,4R)-4-(1-benzothiophen-3-yl)-N-cyclopropyl-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxamide?
The IUPAC name of (2R,4R)-4-(1-benzothiophen-3-yl)-N-cyclopropyl-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxamide (CID 16745409) is (2R,4R)-4-(1-benzothiophen-3-yl)-N-cyclopropyl-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxamide.
What is the SMILES notation for (2R,4R)-4-(1-benzothiophen-3-yl)-N-cyclopropyl-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxamide?
The canonical SMILES for (2R,4R)-4-(1-benzothiophen-3-yl)-N-cyclopropyl-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxamide is O=C(NC1CC1)C1=C[C@H](c2csc3ccccc23)C[C@H](OCc2ccc(CO)cc2)O1.
What is the InChIKey of (2R,4R)-4-(1-benzothiophen-3-yl)-N-cyclopropyl-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxamide?
The InChIKey is MQEPVZWOVCEBLX-MHECFPHRSA-N. The full InChI is InChI=1S/C25H25NO4S/c27-13-16-5-7-17(8-6-16)14-29-24-12-18(11-22(30-24)25(28)26-19-9-10-19)21-15-31-23-4-2-1-3-20(21)23/h1-8,11,15,18-19,24,27H,9-10,12-14H2,(H,26,28)/t18-,24+/m0/s1.
What are the key properties of (2R,4R)-4-(1-benzothiophen-3-yl)-N-cyclopropyl-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxamide?
(2R,4R)-4-(1-benzothiophen-3-yl)-N-cyclopropyl-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 435.55 g/mol, XLogP of 4.60, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-4-(1-benzothiophen-3-yl)-N-cyclopropyl-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 16745409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).