4-[(Z)-4-[(4R,7aS)-6-hydroxy-1,1-dioxo-3-propyl-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]-2-pyridin-2-ylbut-1-enyl]naphthalen-1-ol

C28H30BNO5S — CID 135757563

IUPAC4-[(Z)-4-[(4R,7aS)-6-hydroxy-1,1-dioxo-3-propyl-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]-2-pyridin-2-ylbut-1-enyl]naphthalen-1-ol
SMILESCCCC1=C2[C@@H](CC/C(=C/c3ccc(O)c4ccccc34)c3ccccn3)OB(O)C[C@@H]2S(=O)(=O)C1
InChIInChI=1S/C28H30BNO5S/c1-2-7-21-18-36(33,34)27-17-29(32)35-26(28(21)27)14-12-20(24-10-5-6-15-30-24)16-19-11-13-25(31)23-9-4-3-8-22(19)23/h3-6,8-11,13,15-16,26-27,31-32H,2,7,12,14,17-18H2,1H3/b20-16-/t26-,27+/m1/s1
InChIKeyDBOJANLSLOKFIT-XTKPGYGBSA-N
MW503.43 g/mol
LogP5.03
Rot. Bonds7

About 4-[(Z)-4-[(4R,7aS)-6-hydroxy-1,1-dioxo-3-propyl-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]-2-pyridin-2-ylbut-1-enyl]naphthalen-1-ol

4-[(Z)-4-[(4R,7aS)-6-hydroxy-1,1-dioxo-3-propyl-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]-2-pyridin-2-ylbut-1-enyl]naphthalen-1-ol (PubChem CID 135757563) has the molecular formula C28H30BNO5S and a molecular weight of 503.43 g/mol. Its IUPAC name is 4-[(Z)-4-[(4R,7aS)-6-hydroxy-1,1-dioxo-3-propyl-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]-2-pyridin-2-ylbut-1-enyl]naphthalen-1-ol.

Molecular Properties

Compound Name4-[(Z)-4-[(4R,7aS)-6-hydroxy-1,1-dioxo-3-propyl-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]-2-pyridin-2-ylbut-1-enyl]naphthalen-1-ol
PubChem CID135757563
Molecular FormulaC28H30BNO5S
Molecular Weight503.43 g/mol
Exact Mass503.19
IUPAC Name4-[(Z)-4-[(4R,7aS)-6-hydroxy-1,1-dioxo-3-propyl-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]-2-pyridin-2-ylbut-1-enyl]naphthalen-1-ol
SMILESCCCC1=C2[C@@H](CC/C(=C/c3ccc(O)c4ccccc34)c3ccccn3)OB(O)C[C@@H]2S(=O)(=O)C1
InChIInChI=1S/C28H30BNO5S/c1-2-7-21-18-36(33,34)27-17-29(32)35-26(28(21)27)14-12-20(24-10-5-6-15-30-24)16-19-11-13-25(31)23-9-4-3-8-22(19)23/h3-6,8-11,13,15-16,26-27,31-32H,2,7,12,14,17-18H2,1H3/b20-16-/t26-,27+/m1/s1
InChIKeyDBOJANLSLOKFIT-XTKPGYGBSA-N
XLogP5.03
TPSA96.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.43
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[(Z)-4-[(4R,7aS)-6-hydroxy-1,1-dioxo-3-propyl-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]-2-pyridin-2-ylbut-1-enyl]naphthalen-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[5-[(Z)-4-[(4R,7aS)-6-hydroxy-1,1-dioxo-3-propyl-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]-2-pyridin-2-ylbut-1-enyl]furan-2-yl]methanol
CID 23775783
4-[(Z)-4-[(4R,7aS)-3-ethyl-6-hydroxy-1,1-dioxo-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]-2-pyridin-2-ylbut-1-enyl]-2-fluorophenol
CID 135775479
2-[(E)-4-[(4R,7aS)-6-hydroxy-1,1-dioxo-3-propyl-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]-2-methylbut-1-enyl]phenol
CID 23775777
4-[(E)-4-[(4R,7aS)-6-hydroxy-3-(methoxymethyl)-1,1-dioxo-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]-2-methylbut-1-enyl]naphthalen-1-ol
CID 23973857
4-[(E)-4-[(4R,7aS)-6-hydroxy-3-methyl-1,1-dioxo-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]-2-ethylbut-1-enyl]naphthalen-1-ol
CID 23746663
(4R,6aR,9aS,9bR)-2-hydroxy-4-[(Z)-4-(4-hydroxynaphthalen-1-yl)-3-pyridin-2-ylbut-3-enyl]-5-propyl-8-(thiophen-2-ylmethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
CID 135799099
4-[(Z)-4-[(4R,7aS)-6-hydroxy-1,1-dioxo-3-propyl-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]-2-phenylbut-1-enyl]-2,6-dimethylphenol
CID 23862063
(4R,6aR,9aS,9bR)-2-hydroxy-4-[(Z)-4-(4-hydroxynaphthalen-1-yl)-3-pyridin-2-ylbut-3-enyl]-5-methyl-8-phenyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
CID 135779560
(4R,6aR,12aS,12bR)-2-hydroxy-4-[(Z)-4-(4-hydroxynaphthalen-1-yl)-3-pyridin-2-ylbut-3-enyl]-5-(methoxymethyl)-1,4,6,6a,12a,12b-hexahydronaphtho[3,2-f][2,3]benzoxaborinine-7,12-dione
CID 135598406
(4R,6aR,12aS,12bR)-2-hydroxy-4-[(Z)-4-(4-hydroxynaphthalen-1-yl)-3-pyridin-2-ylbut-3-enyl]-5-propan-2-yl-1,4,6,6a,12a,12b-hexahydronaphtho[3,2-f][2,3]benzoxaborinine-7,12-dione
CID 135670949
2-[(E)-4-[(4R,7aS)-6-hydroxy-1,1-dioxo-3-propyl-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]-2-methylbut-1-enyl]-4-bromophenol
CID 23804868
4-[(Z)-4-(5-but-1-en-2-yl-2-hydroxy-3,6-dihydrooxaborinin-6-yl)-2-pyridin-2-ylbut-1-enyl]naphthalen-1-ol
CID 135754741

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-4-[(4R,7aS)-6-hydroxy-1,1-dioxo-3-propyl-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]-2-pyridin-2-ylbut-1-enyl]naphthalen-1-ol?
The IUPAC name of 4-[(Z)-4-[(4R,7aS)-6-hydroxy-1,1-dioxo-3-propyl-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]-2-pyridin-2-ylbut-1-enyl]naphthalen-1-ol (CID 135757563) is 4-[(Z)-4-[(4R,7aS)-6-hydroxy-1,1-dioxo-3-propyl-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]-2-pyridin-2-ylbut-1-enyl]naphthalen-1-ol.
What is the SMILES notation for 4-[(Z)-4-[(4R,7aS)-6-hydroxy-1,1-dioxo-3-propyl-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]-2-pyridin-2-ylbut-1-enyl]naphthalen-1-ol?
The canonical SMILES for 4-[(Z)-4-[(4R,7aS)-6-hydroxy-1,1-dioxo-3-propyl-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]-2-pyridin-2-ylbut-1-enyl]naphthalen-1-ol is CCCC1=C2[C@@H](CC/C(=C/c3ccc(O)c4ccccc34)c3ccccn3)OB(O)C[C@@H]2S(=O)(=O)C1.
What is the InChIKey of 4-[(Z)-4-[(4R,7aS)-6-hydroxy-1,1-dioxo-3-propyl-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]-2-pyridin-2-ylbut-1-enyl]naphthalen-1-ol?
The InChIKey is DBOJANLSLOKFIT-XTKPGYGBSA-N. The full InChI is InChI=1S/C28H30BNO5S/c1-2-7-21-18-36(33,34)27-17-29(32)35-26(28(21)27)14-12-20(24-10-5-6-15-30-24)16-19-11-13-25(31)23-9-4-3-8-22(19)23/h3-6,8-11,13,15-16,26-27,31-32H,2,7,12,14,17-18H2,1H3/b20-16-/t26-,27+/m1/s1.
What are the key properties of 4-[(Z)-4-[(4R,7aS)-6-hydroxy-1,1-dioxo-3-propyl-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]-2-pyridin-2-ylbut-1-enyl]naphthalen-1-ol?
4-[(Z)-4-[(4R,7aS)-6-hydroxy-1,1-dioxo-3-propyl-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]-2-pyridin-2-ylbut-1-enyl]naphthalen-1-ol has a molecular weight of 503.43 g/mol, XLogP of 5.03, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-4-[(4R,7aS)-6-hydroxy-1,1-dioxo-3-propyl-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]-2-pyridin-2-ylbut-1-enyl]naphthalen-1-ol is sourced from PubChem (CID 135757563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).