(4R,5S)-8-(1-benzothiophen-2-ylmethyl)-16-chloro-2-oxa-8-azabicyclo[12.4.0]octadeca-1(14),15,17-triene-4,5-diol

C25H30ClNO3S — CID 155998502

IUPAC(4R,5S)-8-(1-benzothiophen-2-ylmethyl)-16-chloro-2-oxa-8-azabicyclo[12.4.0]octadeca-1(14),15,17-triene-4,5-diol
SMILESO[C@@H]1COc2ccc(Cl)cc2CCCCCN(Cc2cc3ccccc3s2)CC[C@@H]1O
InChIInChI=1S/C25H30ClNO3S/c26-20-9-10-24-18(14-20)6-2-1-5-12-27(13-11-22(28)23(29)17-30-24)16-21-15-19-7-3-4-8-25(19)31-21/h3-4,7-10,14-15,22-23,28-29H,1-2,5-6,11-13,16-17H2/t22-,23+/m0/s1
InChIKeyYMHSHNQXMRJCQY-XZOQPEGZSA-N
MW460.04 g/mol
LogP5.27
Rot. Bonds2

About (4R,5S)-8-(1-benzothiophen-2-ylmethyl)-16-chloro-2-oxa-8-azabicyclo[12.4.0]octadeca-1(14),15,17-triene-4,5-diol

(4R,5S)-8-(1-benzothiophen-2-ylmethyl)-16-chloro-2-oxa-8-azabicyclo[12.4.0]octadeca-1(14),15,17-triene-4,5-diol (PubChem CID 155998502) has the molecular formula C25H30ClNO3S and a molecular weight of 460.04 g/mol. Its IUPAC name is (4R,5S)-8-(1-benzothiophen-2-ylmethyl)-16-chloro-2-oxa-8-azabicyclo[12.4.0]octadeca-1(14),15,17-triene-4,5-diol.

Molecular Properties

Compound Name(4R,5S)-8-(1-benzothiophen-2-ylmethyl)-16-chloro-2-oxa-8-azabicyclo[12.4.0]octadeca-1(14),15,17-triene-4,5-diol
PubChem CID155998502
Molecular FormulaC25H30ClNO3S
Molecular Weight460.04 g/mol
Exact Mass459.16
IUPAC Name(4R,5S)-8-(1-benzothiophen-2-ylmethyl)-16-chloro-2-oxa-8-azabicyclo[12.4.0]octadeca-1(14),15,17-triene-4,5-diol
SMILESO[C@@H]1COc2ccc(Cl)cc2CCCCCN(Cc2cc3ccccc3s2)CC[C@@H]1O
InChIInChI=1S/C25H30ClNO3S/c26-20-9-10-24-18(14-20)6-2-1-5-12-27(13-11-22(28)23(29)17-30-24)16-21-15-19-7-3-4-8-25(19)31-21/h3-4,7-10,14-15,22-23,28-29H,1-2,5-6,11-13,16-17H2/t22-,23+/m0/s1
InChIKeyYMHSHNQXMRJCQY-XZOQPEGZSA-N
XLogP5.27
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.04
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (4R,5S)-8-(1-benzothiophen-2-ylmethyl)-16-chloro-2-oxa-8-azabicyclo[12.4.0]octadeca-1(14),15,17-triene-4,5-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,5S)-8-(1-benzothiophen-2-ylmethyl)-16-chloro-2-oxa-8-azabicyclo[12.4.0]octadeca-1(14),15,17-triene-4,5-diol?
The IUPAC name of (4R,5S)-8-(1-benzothiophen-2-ylmethyl)-16-chloro-2-oxa-8-azabicyclo[12.4.0]octadeca-1(14),15,17-triene-4,5-diol (CID 155998502) is (4R,5S)-8-(1-benzothiophen-2-ylmethyl)-16-chloro-2-oxa-8-azabicyclo[12.4.0]octadeca-1(14),15,17-triene-4,5-diol.
What is the SMILES notation for (4R,5S)-8-(1-benzothiophen-2-ylmethyl)-16-chloro-2-oxa-8-azabicyclo[12.4.0]octadeca-1(14),15,17-triene-4,5-diol?
The canonical SMILES for (4R,5S)-8-(1-benzothiophen-2-ylmethyl)-16-chloro-2-oxa-8-azabicyclo[12.4.0]octadeca-1(14),15,17-triene-4,5-diol is O[C@@H]1COc2ccc(Cl)cc2CCCCCN(Cc2cc3ccccc3s2)CC[C@@H]1O.
What is the InChIKey of (4R,5S)-8-(1-benzothiophen-2-ylmethyl)-16-chloro-2-oxa-8-azabicyclo[12.4.0]octadeca-1(14),15,17-triene-4,5-diol?
The InChIKey is YMHSHNQXMRJCQY-XZOQPEGZSA-N. The full InChI is InChI=1S/C25H30ClNO3S/c26-20-9-10-24-18(14-20)6-2-1-5-12-27(13-11-22(28)23(29)17-30-24)16-21-15-19-7-3-4-8-25(19)31-21/h3-4,7-10,14-15,22-23,28-29H,1-2,5-6,11-13,16-17H2/t22-,23+/m0/s1.
What are the key properties of (4R,5S)-8-(1-benzothiophen-2-ylmethyl)-16-chloro-2-oxa-8-azabicyclo[12.4.0]octadeca-1(14),15,17-triene-4,5-diol?
(4R,5S)-8-(1-benzothiophen-2-ylmethyl)-16-chloro-2-oxa-8-azabicyclo[12.4.0]octadeca-1(14),15,17-triene-4,5-diol has a molecular weight of 460.04 g/mol, XLogP of 5.27, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-8-(1-benzothiophen-2-ylmethyl)-16-chloro-2-oxa-8-azabicyclo[12.4.0]octadeca-1(14),15,17-triene-4,5-diol is sourced from PubChem (CID 155998502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).