[4-[8-chloro-6-methylidene-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,12,13,13a-hexahydropyrazino[2,1-d][1,5]benzoxazocin-9-yl]-3-cyano-1-benzothiophen-2-yl]carbamic acid

C29H29ClN4O5S — CID 156753323

IUPAC[4-[8-chloro-6-methylidene-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,12,13,13a-hexahydropyrazino[2,1-d][1,5]benzoxazocin-9-yl]-3-cyano-1-benzothiophen-2-yl]carbamic acid
SMILESC=C1c2cc(Cl)c(-c3cccc4sc(NC(=O)O)c(C#N)c34)cc2OCCC2CN(C(=O)OC(C)(C)C)CCN12
InChIInChI=1S/C29H29ClN4O5S/c1-16-19-12-22(30)20(18-6-5-7-24-25(18)21(14-31)26(40-24)32-27(35)36)13-23(19)38-11-8-17-15-33(9-10-34(16)17)28(37)39-29(2,3)4/h5-7,12-13,17,32H,1,8-11,15H2,2-4H3,(H,35,36)
InChIKeyLKMRJHIUJKSSBF-UHFFFAOYSA-N
MW581.09 g/mol
LogP6.86
Rot. Bonds2

About [4-[8-chloro-6-methylidene-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,12,13,13a-hexahydropyrazino[2,1-d][1,5]benzoxazocin-9-yl]-3-cyano-1-benzothiophen-2-yl]carbamic acid

[4-[8-chloro-6-methylidene-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,12,13,13a-hexahydropyrazino[2,1-d][1,5]benzoxazocin-9-yl]-3-cyano-1-benzothiophen-2-yl]carbamic acid (PubChem CID 156753323) has the molecular formula C29H29ClN4O5S and a molecular weight of 581.09 g/mol. Its IUPAC name is [4-[8-chloro-6-methylidene-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,12,13,13a-hexahydropyrazino[2,1-d][1,5]benzoxazocin-9-yl]-3-cyano-1-benzothiophen-2-yl]carbamic acid.

Molecular Properties

Compound Name[4-[8-chloro-6-methylidene-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,12,13,13a-hexahydropyrazino[2,1-d][1,5]benzoxazocin-9-yl]-3-cyano-1-benzothiophen-2-yl]carbamic acid
PubChem CID156753323
Molecular FormulaC29H29ClN4O5S
Molecular Weight581.09 g/mol
Exact Mass580.15
IUPAC Name[4-[8-chloro-6-methylidene-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,12,13,13a-hexahydropyrazino[2,1-d][1,5]benzoxazocin-9-yl]-3-cyano-1-benzothiophen-2-yl]carbamic acid
SMILESC=C1c2cc(Cl)c(-c3cccc4sc(NC(=O)O)c(C#N)c34)cc2OCCC2CN(C(=O)OC(C)(C)C)CCN12
InChIInChI=1S/C29H29ClN4O5S/c1-16-19-12-22(30)20(18-6-5-7-24-25(18)21(14-31)26(40-24)32-27(35)36)13-23(19)38-11-8-17-15-33(9-10-34(16)17)28(37)39-29(2,3)4/h5-7,12-13,17,32H,1,8-11,15H2,2-4H3,(H,35,36)
InChIKeyLKMRJHIUJKSSBF-UHFFFAOYSA-N
XLogP6.86
TPSA115.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.09
LogP ≤ 56.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-[8-chloro-6-methylidene-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,12,13,13a-hexahydropyrazino[2,1-d][1,5]benzoxazocin-9-yl]-3-cyano-1-benzothiophen-2-yl]carbamic acid?
The IUPAC name of [4-[8-chloro-6-methylidene-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,12,13,13a-hexahydropyrazino[2,1-d][1,5]benzoxazocin-9-yl]-3-cyano-1-benzothiophen-2-yl]carbamic acid (CID 156753323) is [4-[8-chloro-6-methylidene-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,12,13,13a-hexahydropyrazino[2,1-d][1,5]benzoxazocin-9-yl]-3-cyano-1-benzothiophen-2-yl]carbamic acid.
What is the SMILES notation for [4-[8-chloro-6-methylidene-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,12,13,13a-hexahydropyrazino[2,1-d][1,5]benzoxazocin-9-yl]-3-cyano-1-benzothiophen-2-yl]carbamic acid?
The canonical SMILES for [4-[8-chloro-6-methylidene-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,12,13,13a-hexahydropyrazino[2,1-d][1,5]benzoxazocin-9-yl]-3-cyano-1-benzothiophen-2-yl]carbamic acid is C=C1c2cc(Cl)c(-c3cccc4sc(NC(=O)O)c(C#N)c34)cc2OCCC2CN(C(=O)OC(C)(C)C)CCN12.
What is the InChIKey of [4-[8-chloro-6-methylidene-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,12,13,13a-hexahydropyrazino[2,1-d][1,5]benzoxazocin-9-yl]-3-cyano-1-benzothiophen-2-yl]carbamic acid?
The InChIKey is LKMRJHIUJKSSBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClN4O5S/c1-16-19-12-22(30)20(18-6-5-7-24-25(18)21(14-31)26(40-24)32-27(35)36)13-23(19)38-11-8-17-15-33(9-10-34(16)17)28(37)39-29(2,3)4/h5-7,12-13,17,32H,1,8-11,15H2,2-4H3,(H,35,36).
What are the key properties of [4-[8-chloro-6-methylidene-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,12,13,13a-hexahydropyrazino[2,1-d][1,5]benzoxazocin-9-yl]-3-cyano-1-benzothiophen-2-yl]carbamic acid?
[4-[8-chloro-6-methylidene-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,12,13,13a-hexahydropyrazino[2,1-d][1,5]benzoxazocin-9-yl]-3-cyano-1-benzothiophen-2-yl]carbamic acid has a molecular weight of 581.09 g/mol, XLogP of 6.86, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[8-chloro-6-methylidene-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,12,13,13a-hexahydropyrazino[2,1-d][1,5]benzoxazocin-9-yl]-3-cyano-1-benzothiophen-2-yl]carbamic acid is sourced from PubChem (CID 156753323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).