[(2S,3S,4R)-4-(1-benzothiophen-3-yl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone

C29H40N2O4S — CID 23789666

IUPAC[(2S,3S,4R)-4-(1-benzothiophen-3-yl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
SMILESCCO[C@H]1OC(C(=O)N2CCC(N3CCCCC3)CC2)=C[C@@H](c2csc3ccccc23)[C@@H]1CCCO
InChIInChI=1S/C29H40N2O4S/c1-2-34-29-23(10-8-18-32)24(25-20-36-27-11-5-4-9-22(25)27)19-26(35-29)28(33)31-16-12-21(13-17-31)30-14-6-3-7-15-30/h4-5,9,11,19-21,23-24,29,32H,2-3,6-8,10,12-18H2,1H3/t23-,24+,29-/m0/s1
InChIKeyBUYLQCAYXVCNIK-IRYADYCUSA-N
MW512.72 g/mol
LogP5.13
Rot. Bonds8

About [(2S,3S,4R)-4-(1-benzothiophen-3-yl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone

[(2S,3S,4R)-4-(1-benzothiophen-3-yl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone (PubChem CID 23789666) has the molecular formula C29H40N2O4S and a molecular weight of 512.72 g/mol. Its IUPAC name is [(2S,3S,4R)-4-(1-benzothiophen-3-yl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[(2S,3S,4R)-4-(1-benzothiophen-3-yl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
PubChem CID23789666
Molecular FormulaC29H40N2O4S
Molecular Weight512.72 g/mol
Exact Mass512.27
IUPAC Name[(2S,3S,4R)-4-(1-benzothiophen-3-yl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
SMILESCCO[C@H]1OC(C(=O)N2CCC(N3CCCCC3)CC2)=C[C@@H](c2csc3ccccc23)[C@@H]1CCCO
InChIInChI=1S/C29H40N2O4S/c1-2-34-29-23(10-8-18-32)24(25-20-36-27-11-5-4-9-22(25)27)19-26(35-29)28(33)31-16-12-21(13-17-31)30-14-6-3-7-15-30/h4-5,9,11,19-21,23-24,29,32H,2-3,6-8,10,12-18H2,1H3/t23-,24+,29-/m0/s1
InChIKeyBUYLQCAYXVCNIK-IRYADYCUSA-N
XLogP5.13
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.72
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(2S,3S,4R)-4-(1-benzothiophen-3-yl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R)-4-(1-benzothiophen-3-yl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone?
The IUPAC name of [(2S,3S,4R)-4-(1-benzothiophen-3-yl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone (CID 23789666) is [(2S,3S,4R)-4-(1-benzothiophen-3-yl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone.
What is the SMILES notation for [(2S,3S,4R)-4-(1-benzothiophen-3-yl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone?
The canonical SMILES for [(2S,3S,4R)-4-(1-benzothiophen-3-yl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone is CCO[C@H]1OC(C(=O)N2CCC(N3CCCCC3)CC2)=C[C@@H](c2csc3ccccc23)[C@@H]1CCCO.
What is the InChIKey of [(2S,3S,4R)-4-(1-benzothiophen-3-yl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone?
The InChIKey is BUYLQCAYXVCNIK-IRYADYCUSA-N. The full InChI is InChI=1S/C29H40N2O4S/c1-2-34-29-23(10-8-18-32)24(25-20-36-27-11-5-4-9-22(25)27)19-26(35-29)28(33)31-16-12-21(13-17-31)30-14-6-3-7-15-30/h4-5,9,11,19-21,23-24,29,32H,2-3,6-8,10,12-18H2,1H3/t23-,24+,29-/m0/s1.
What are the key properties of [(2S,3S,4R)-4-(1-benzothiophen-3-yl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone?
[(2S,3S,4R)-4-(1-benzothiophen-3-yl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone has a molecular weight of 512.72 g/mol, XLogP of 5.13, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R)-4-(1-benzothiophen-3-yl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone is sourced from PubChem (CID 23789666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).